 Entering Gaussian System, Link 0=g09
 Initial command:
 /opt/aci/sw/gaussian/g09d01//g09/l1.exe "/gpfs/scratch/jdb488/Gau-172862.inp" -scrdir="/gpfs/scratch/jdb488/"
 Entering Link 1 = /opt/aci/sw/gaussian/g09d01//g09/l1.exe PID=    172863.
  
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 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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 Carnegie Mellon University). Gaussian is a federally registered
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                12-Feb-2021 
 ******************************************
 %chk=Ala_RR_H_Neu_CuCl_H2O_6311.chk
 %nproc=4
 Will use up to    4 processors via shared memory.
 %mem=6GB
 ------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) opt(CalcAll) SCRF=PCM
 ------------------------------------------------
 1/10=4,14=-1,18=20,19=15,26=3,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,140=1/1,2,3;
 4//1;
 5/5=2,38=5/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=3/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=3/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Fri Feb 12 09:53:50 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l101.exe)
 ------------------------------
 Alanine_RR_H_Neu_CuCl_H2O_6311
 ------------------------------
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 2
 C                    -4.52282  -1.99784  -0.1018 
 C                    -4.09508  -0.53551  -0.13519 
 H                    -4.41038  -2.43979  -1.08492 
 H                    -5.57028  -2.06422   0.17006 
 H                    -3.93079  -2.5683    0.60623 
 C                    -2.62778  -0.38212  -0.48385 
 O                    -1.80385  -0.09092   0.34446 
 O                    -2.26525  -0.61603  -1.72725 
 H                    -2.98342  -0.78602  -2.3422 
 N                    -4.2894    0.09742   1.19978 
 H                    -4.70222   0.02313  -0.8388 
 H                    -4.23286   1.11112   1.15552 
 H                    -3.57892  -0.20886   1.86038 
 H                    -5.19982  -0.13628   1.58418 
 C                     3.04476  -2.81789   0.61972 
 C                     2.42886  -1.61439  -0.08486 
 H                     3.29113  -2.58816   1.65204 
 H                     3.94059  -3.17011   0.11757 
 H                     2.33601  -3.63844   0.60663 
 C                     3.31034  -0.37566  -0.08441 
 N                     1.1254   -1.23741   0.4822 
 H                     2.26704  -1.85067  -1.13419 
 O                     4.59342  -0.51512  -0.3303 
 H                     4.86607  -1.42586  -0.45423 
 O                     2.85929   0.73177   0.09797 
 Cu                    0.57748   0.68817   0.09308 
 Cl                    0.14865   2.86869  -0.31592 
 O                     0.52494   0.20986  -1.91434 
 H                     0.67448   0.9869   -2.45613 
 O                     0.30946   0.92899   2.12691 
 H                     0.44844   1.83766   2.40062 
 H                     1.15865  -1.31594   1.49084 
 H                     0.42824  -1.90129   0.17525 
 H                    -0.57483   0.69195   2.41323 
 H                    -0.32682  -0.14952  -2.1817 
 
 Add virtual bond connecting atoms H35        and O8         Dist= 3.86D+00.
 NAtoms=     35 NQM=       35 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12           1           1           1          12          16          16           1          14
 AtmWgt=  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000  15.9949146  15.9949146   1.0078250  14.0030740
 NucSpn=           0           0           1           1           1           0           0           0           1           2
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000
 NMagM=    0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   0.0000000   0.0000000   2.7928460   0.4037610
 AtZNuc=   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   8.0000000   8.0000000   1.0000000   7.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1           1           1           1          12          12           1           1           1          12
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           1           1           1           1           0           0           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          14           1          16           1          16          63          35          16           1          16
 AtmWgt=  14.0030740   1.0078250  15.9949146   1.0078250  15.9949146  62.9295992  34.9688527  15.9949146   1.0078250  15.9949146
 NucSpn=           2           1           0           1           0           3           3           0           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    2.0440000   0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000   0.0000000   0.0000000   0.0000000
 NMagM=    0.4037610   2.7928460   0.0000000   2.7928460   0.0000000   2.2233000   0.8218740   0.0000000   2.7928460   0.0000000
 AtZNuc=   7.0000000   1.0000000   8.0000000   1.0000000   8.0000000  29.0000000  17.0000000   8.0000000   1.0000000   8.0000000

  Atom        31          32          33          34          35
 IAtWgt=           1           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Fri Feb 12 09:53:50 2021, MaxMem=   805306368 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.524          calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.0837         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.0842         calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  1.085          calculate D2E/DX2 analytically  !
 ! R5    R(2,6)                  1.5159         calculate D2E/DX2 analytically  !
 ! R6    R(2,10)                 1.4901         calculate D2E/DX2 analytically  !
 ! R7    R(2,11)                 1.0843         calculate D2E/DX2 analytically  !
 ! R8    R(6,7)                  1.2041         calculate D2E/DX2 analytically  !
 ! R9    R(6,8)                  1.3161         calculate D2E/DX2 analytically  !
 ! R10   R(8,9)                  0.9606         calculate D2E/DX2 analytically  !
 ! R11   R(8,35)                 2.0449         calculate D2E/DX2 analytically  !
 ! R12   R(10,12)                1.0162         calculate D2E/DX2 analytically  !
 ! R13   R(10,13)                1.0173         calculate D2E/DX2 analytically  !
 ! R14   R(10,14)                1.0155         calculate D2E/DX2 analytically  !
 ! R15   R(15,16)                1.5245         calculate D2E/DX2 analytically  !
 ! R16   R(15,17)                1.0859         calculate D2E/DX2 analytically  !
 ! R17   R(15,18)                1.0857         calculate D2E/DX2 analytically  !
 ! R18   R(15,19)                1.0843         calculate D2E/DX2 analytically  !
 ! R19   R(16,20)                1.5203         calculate D2E/DX2 analytically  !
 ! R20   R(16,21)                1.4706         calculate D2E/DX2 analytically  !
 ! R21   R(16,22)                1.0877         calculate D2E/DX2 analytically  !
 ! R22   R(20,23)                1.3139         calculate D2E/DX2 analytically  !
 ! R23   R(20,25)                1.2096         calculate D2E/DX2 analytically  !
 ! R24   R(21,26)                2.0395         calculate D2E/DX2 analytically  !
 ! R25   R(21,32)                1.0122         calculate D2E/DX2 analytically  !
 ! R26   R(21,33)                1.0104         calculate D2E/DX2 analytically  !
 ! R27   R(23,24)                0.9587         calculate D2E/DX2 analytically  !
 ! R28   R(26,27)                2.2596         calculate D2E/DX2 analytically  !
 ! R29   R(26,28)                2.0643         calculate D2E/DX2 analytically  !
 ! R30   R(26,30)                2.0655         calculate D2E/DX2 analytically  !
 ! R31   R(28,29)                0.959          calculate D2E/DX2 analytically  !
 ! R32   R(28,35)                0.9624         calculate D2E/DX2 analytically  !
 ! R33   R(30,31)                0.9591         calculate D2E/DX2 analytically  !
 ! R34   R(30,34)                0.9592         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              110.0177         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              109.5971         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              111.4476         calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              107.6222         calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)              108.7209         calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)              109.3498         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,6)              111.9502         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,10)             110.5694         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,11)             110.5737         calculate D2E/DX2 analytically  !
 ! A10   A(6,2,10)             106.8157         calculate D2E/DX2 analytically  !
 ! A11   A(6,2,11)             109.9126         calculate D2E/DX2 analytically  !
 ! A12   A(10,2,11)            106.8268         calculate D2E/DX2 analytically  !
 ! A13   A(2,6,7)              121.9099         calculate D2E/DX2 analytically  !
 ! A14   A(2,6,8)              117.7699         calculate D2E/DX2 analytically  !
 ! A15   A(7,6,8)              120.2925         calculate D2E/DX2 analytically  !
 ! A16   A(6,8,9)              115.4859         calculate D2E/DX2 analytically  !
 ! A17   A(6,8,35)             115.5005         calculate D2E/DX2 analytically  !
 ! A18   A(9,8,35)             127.357          calculate D2E/DX2 analytically  !
 ! A19   A(2,10,12)            112.174          calculate D2E/DX2 analytically  !
 ! A20   A(2,10,13)            111.2709         calculate D2E/DX2 analytically  !
 ! A21   A(2,10,14)            110.9948         calculate D2E/DX2 analytically  !
 ! A22   A(12,10,13)           106.8416         calculate D2E/DX2 analytically  !
 ! A23   A(12,10,14)           107.2124         calculate D2E/DX2 analytically  !
 ! A24   A(13,10,14)           108.1211         calculate D2E/DX2 analytically  !
 ! A25   A(16,15,17)           111.3465         calculate D2E/DX2 analytically  !
 ! A26   A(16,15,18)           112.0671         calculate D2E/DX2 analytically  !
 ! A27   A(16,15,19)           109.1318         calculate D2E/DX2 analytically  !
 ! A28   A(17,15,18)           108.7308         calculate D2E/DX2 analytically  !
 ! A29   A(17,15,19)           108.6549         calculate D2E/DX2 analytically  !
 ! A30   A(18,15,19)           106.753          calculate D2E/DX2 analytically  !
 ! A31   A(15,16,20)           114.1317         calculate D2E/DX2 analytically  !
 ! A32   A(15,16,21)           112.4721         calculate D2E/DX2 analytically  !
 ! A33   A(15,16,22)           109.5402         calculate D2E/DX2 analytically  !
 ! A34   A(20,16,21)           107.7531         calculate D2E/DX2 analytically  !
 ! A35   A(20,16,22)           105.28           calculate D2E/DX2 analytically  !
 ! A36   A(21,16,22)           107.2062         calculate D2E/DX2 analytically  !
 ! A37   A(16,20,23)           118.6639         calculate D2E/DX2 analytically  !
 ! A38   A(16,20,25)           121.9921         calculate D2E/DX2 analytically  !
 ! A39   A(23,20,25)           119.3113         calculate D2E/DX2 analytically  !
 ! A40   A(16,21,26)           113.9904         calculate D2E/DX2 analytically  !
 ! A41   A(16,21,32)           109.5863         calculate D2E/DX2 analytically  !
 ! A42   A(16,21,33)           109.0254         calculate D2E/DX2 analytically  !
 ! A43   A(26,21,32)           105.7943         calculate D2E/DX2 analytically  !
 ! A44   A(26,21,33)           112.1481         calculate D2E/DX2 analytically  !
 ! A45   A(32,21,33)           105.9251         calculate D2E/DX2 analytically  !
 ! A46   A(20,23,24)           113.7504         calculate D2E/DX2 analytically  !
 ! A47   A(21,26,28)            88.4875         calculate D2E/DX2 analytically  !
 ! A48   A(21,26,30)            87.5397         calculate D2E/DX2 analytically  !
 ! A49   A(27,26,28)            92.4503         calculate D2E/DX2 analytically  !
 ! A50   A(27,26,30)            92.355          calculate D2E/DX2 analytically  !
 ! A51   A(26,28,29)           110.957          calculate D2E/DX2 analytically  !
 ! A52   A(26,28,35)           112.2852         calculate D2E/DX2 analytically  !
 ! A53   A(29,28,35)           106.4774         calculate D2E/DX2 analytically  !
 ! A54   A(26,30,31)           111.88           calculate D2E/DX2 analytically  !
 ! A55   A(26,30,34)           112.6262         calculate D2E/DX2 analytically  !
 ! A56   A(31,30,34)           106.4101         calculate D2E/DX2 analytically  !
 ! A57   A(8,35,28)            149.592          calculate D2E/DX2 analytically  !
 ! A58   L(21,26,27,30,-1)     179.8948         calculate D2E/DX2 analytically  !
 ! A59   L(28,26,30,27,-1)     184.8054         calculate D2E/DX2 analytically  !
 ! A60   L(21,26,27,30,-2)     175.2875         calculate D2E/DX2 analytically  !
 ! A61   L(28,26,30,27,-2)     169.9785         calculate D2E/DX2 analytically  !
 ! D1    D(3,1,2,6)            -62.9912         calculate D2E/DX2 analytically  !
 ! D2    D(3,1,2,10)           178.0369         calculate D2E/DX2 analytically  !
 ! D3    D(3,1,2,11)            59.9305         calculate D2E/DX2 analytically  !
 ! D4    D(4,1,2,6)            178.8626         calculate D2E/DX2 analytically  !
 ! D5    D(4,1,2,10)            59.8907         calculate D2E/DX2 analytically  !
 ! D6    D(4,1,2,11)           -58.2157         calculate D2E/DX2 analytically  !
 ! D7    D(5,1,2,6)             57.6817         calculate D2E/DX2 analytically  !
 ! D8    D(5,1,2,10)           -61.2902         calculate D2E/DX2 analytically  !
 ! D9    D(5,1,2,11)          -179.3966         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,6,7)           -105.5805         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,6,8)             72.507          calculate D2E/DX2 analytically  !
 ! D12   D(10,2,6,7)            15.5855         calculate D2E/DX2 analytically  !
 ! D13   D(10,2,6,8)          -166.3269         calculate D2E/DX2 analytically  !
 ! D14   D(11,2,6,7)           131.1239         calculate D2E/DX2 analytically  !
 ! D15   D(11,2,6,8)           -50.7886         calculate D2E/DX2 analytically  !
 ! D16   D(1,2,10,12)         -165.9645         calculate D2E/DX2 analytically  !
 ! D17   D(1,2,10,13)           74.4052         calculate D2E/DX2 analytically  !
 ! D18   D(1,2,10,14)          -46.0519         calculate D2E/DX2 analytically  !
 ! D19   D(6,2,10,12)           71.9963         calculate D2E/DX2 analytically  !
 ! D20   D(6,2,10,13)          -47.6341         calculate D2E/DX2 analytically  !
 ! D21   D(6,2,10,14)         -168.0912         calculate D2E/DX2 analytically  !
 ! D22   D(11,2,10,12)         -45.5919         calculate D2E/DX2 analytically  !
 ! D23   D(11,2,10,13)        -165.2223         calculate D2E/DX2 analytically  !
 ! D24   D(11,2,10,14)          74.3206         calculate D2E/DX2 analytically  !
 ! D25   D(2,6,8,9)              5.7038         calculate D2E/DX2 analytically  !
 ! D26   D(2,6,8,35)           172.1398         calculate D2E/DX2 analytically  !
 ! D27   D(7,6,8,9)           -176.1764         calculate D2E/DX2 analytically  !
 ! D28   D(7,6,8,35)            -9.7404         calculate D2E/DX2 analytically  !
 ! D29   D(6,8,35,28)           -2.7085         calculate D2E/DX2 analytically  !
 ! D30   D(9,8,35,28)          161.8447         calculate D2E/DX2 analytically  !
 ! D31   D(17,15,16,20)         57.7941         calculate D2E/DX2 analytically  !
 ! D32   D(17,15,16,21)        -65.3588         calculate D2E/DX2 analytically  !
 ! D33   D(17,15,16,22)        175.5311         calculate D2E/DX2 analytically  !
 ! D34   D(18,15,16,20)        -64.2425         calculate D2E/DX2 analytically  !
 ! D35   D(18,15,16,21)        172.6046         calculate D2E/DX2 analytically  !
 ! D36   D(18,15,16,22)         53.4945         calculate D2E/DX2 analytically  !
 ! D37   D(19,15,16,20)        177.7333         calculate D2E/DX2 analytically  !
 ! D38   D(19,15,16,21)         54.5804         calculate D2E/DX2 analytically  !
 ! D39   D(19,15,16,22)        -64.5297         calculate D2E/DX2 analytically  !
 ! D40   D(15,16,20,23)         42.7589         calculate D2E/DX2 analytically  !
 ! D41   D(15,16,20,25)       -139.3357         calculate D2E/DX2 analytically  !
 ! D42   D(21,16,20,23)        168.4353         calculate D2E/DX2 analytically  !
 ! D43   D(21,16,20,25)        -13.6593         calculate D2E/DX2 analytically  !
 ! D44   D(22,16,20,23)        -77.3943         calculate D2E/DX2 analytically  !
 ! D45   D(22,16,20,25)        100.5111         calculate D2E/DX2 analytically  !
 ! D46   D(15,16,21,26)        158.7136         calculate D2E/DX2 analytically  !
 ! D47   D(15,16,21,32)         40.3825         calculate D2E/DX2 analytically  !
 ! D48   D(15,16,21,33)        -75.1329         calculate D2E/DX2 analytically  !
 ! D49   D(20,16,21,26)         32.0593         calculate D2E/DX2 analytically  !
 ! D50   D(20,16,21,32)        -86.2718         calculate D2E/DX2 analytically  !
 ! D51   D(20,16,21,33)        158.2128         calculate D2E/DX2 analytically  !
 ! D52   D(22,16,21,26)        -80.8219         calculate D2E/DX2 analytically  !
 ! D53   D(22,16,21,32)        160.847          calculate D2E/DX2 analytically  !
 ! D54   D(22,16,21,33)         45.3316         calculate D2E/DX2 analytically  !
 ! D55   D(16,20,23,24)         -2.5619         calculate D2E/DX2 analytically  !
 ! D56   D(25,20,23,24)        179.4753         calculate D2E/DX2 analytically  !
 ! D57   D(16,21,26,28)         63.9498         calculate D2E/DX2 analytically  !
 ! D58   D(16,21,26,30)       -126.4295         calculate D2E/DX2 analytically  !
 ! D59   D(32,21,26,28)       -175.5725         calculate D2E/DX2 analytically  !
 ! D60   D(32,21,26,30)         -5.9518         calculate D2E/DX2 analytically  !
 ! D61   D(33,21,26,28)        -60.5484         calculate D2E/DX2 analytically  !
 ! D62   D(33,21,26,30)        109.0723         calculate D2E/DX2 analytically  !
 ! D63   D(21,26,28,29)       -154.1822         calculate D2E/DX2 analytically  !
 ! D64   D(21,26,28,35)         86.7914         calculate D2E/DX2 analytically  !
 ! D65   D(27,26,28,29)         21.1998         calculate D2E/DX2 analytically  !
 ! D66   D(27,26,28,35)        -97.8266         calculate D2E/DX2 analytically  !
 ! D67   D(29,28,30,31)         -2.2844         calculate D2E/DX2 analytically  !
 ! D68   D(29,28,30,34)        116.541          calculate D2E/DX2 analytically  !
 ! D69   D(35,28,30,31)       -120.2666         calculate D2E/DX2 analytically  !
 ! D70   D(35,28,30,34)         -1.4411         calculate D2E/DX2 analytically  !
 ! D71   D(21,26,30,31)        151.8049         calculate D2E/DX2 analytically  !
 ! D72   D(21,26,30,34)        -88.3797         calculate D2E/DX2 analytically  !
 ! D73   D(27,26,30,31)        -23.4826         calculate D2E/DX2 analytically  !
 ! D74   D(27,26,30,34)         96.3328         calculate D2E/DX2 analytically  !
 ! D75   D(26,28,35,8)           5.5145         calculate D2E/DX2 analytically  !
 ! D76   D(29,28,35,8)        -116.1076         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    181 maximum allowed number of steps=    210.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Feb 12 09:53:50 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.522817   -1.997843   -0.101804
      2          6           0       -4.095077   -0.535511   -0.135187
      3          1           0       -4.410378   -2.439787   -1.084924
      4          1           0       -5.570276   -2.064222    0.170059
      5          1           0       -3.930792   -2.568304    0.606227
      6          6           0       -2.627776   -0.382120   -0.483851
      7          8           0       -1.803852   -0.090922    0.344459
      8          8           0       -2.265247   -0.616025   -1.727250
      9          1           0       -2.983424   -0.786016   -2.342195
     10          7           0       -4.289400    0.097418    1.199775
     11          1           0       -4.702218    0.023125   -0.838798
     12          1           0       -4.232864    1.111115    1.155523
     13          1           0       -3.578917   -0.208859    1.860375
     14          1           0       -5.199820   -0.136281    1.584178
     15          6           0        3.044758   -2.817892    0.619716
     16          6           0        2.428861   -1.614387   -0.084861
     17          1           0        3.291132   -2.588156    1.652044
     18          1           0        3.940593   -3.170108    0.117568
     19          1           0        2.336010   -3.638436    0.606626
     20          6           0        3.310337   -0.375659   -0.084412
     21          7           0        1.125405   -1.237407    0.482196
     22          1           0        2.267039   -1.850672   -1.134189
     23          8           0        4.593417   -0.515115   -0.330298
     24          1           0        4.866071   -1.425861   -0.454225
     25          8           0        2.859293    0.731770    0.097973
     26         29           0        0.577477    0.688171    0.093077
     27         17           0        0.148647    2.868688   -0.315919
     28          8           0        0.524940    0.209855   -1.914341
     29          1           0        0.674482    0.986902   -2.456128
     30          8           0        0.309462    0.928991    2.126906
     31          1           0        0.448440    1.837657    2.400623
     32          1           0        1.158652   -1.315936    1.490844
     33          1           0        0.428238   -1.901287    0.175254
     34          1           0       -0.574830    0.691952    2.413225
     35          1           0       -0.326821   -0.149516   -2.181700
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.523972   0.000000
     3  H    1.083735   2.151205   0.000000
     4  H    1.084198   2.146240   1.749684   0.000000
     5  H    1.085001   2.170007   1.762530   1.769816   0.000000
     6  C    2.519464   1.515938   2.788001   3.451865   2.768668
     7  O    3.350861   2.382736   3.788704   4.255617   3.275640
     8  O    3.106142   2.426814   2.887954   4.076797   3.468508
     9  H    2.976173   2.483830   2.520295   3.825838   3.573129
    10  N    2.477642   1.490129   3.416415   2.715446   2.754446
    11  H    2.158624   1.084326   2.492325   2.475547   3.065730
    12  H    3.366090   2.096734   4.202383   3.583654   3.732439
    13  H    2.818077   2.086957   3.787236   3.203912   2.695122
    14  H    2.601208   2.082320   3.612958   2.419489   2.912311
    15  C    7.645997   7.533683   7.656880   8.659620   6.980027
    16  C    6.962266   6.612736   6.961078   8.015830   6.467824
    17  H    8.030084   7.871698   8.174733   8.999741   7.297281
    18  H    8.547025   8.460318   8.468652   9.575091   7.909466
    19  H    7.087801   7.178949   7.057751   8.073295   6.357514
    20  C    7.999380   7.407313   8.054259   9.043301   7.597277
    21  N    5.729025   5.303513   5.877625   6.753754   5.229895
    22  H    6.869470   6.572988   6.703535   7.947967   6.477434
    23  O    9.238854   8.690708   9.238081  10.293238   8.817868
    24  H    9.412894   9.010920   9.352985  10.474472   8.933898
    25  O    7.873134   7.072738   8.019111   8.881464   7.566642
    26  Cu   5.767638   4.835521   6.004207   6.736205   5.585019
    27  Cl   6.749188   5.443384   7.039601   7.568081   6.859523
    28  O    5.799920   5.006547   5.662676   6.831384   5.824515
    29  H    6.439213   5.518442   6.283168   7.429887   6.574653
    30  O    6.073255   5.163506   6.628831   6.881852   5.702920
    31  H    6.759186   5.718899   7.352121   7.511659   6.466067
    32  H    5.939749   5.554701   6.237926   6.898034   5.315394
    33  H    4.959741   4.735198   5.028940   6.000729   4.430778
    34  H    5.398793   4.515884   6.062694   6.130479   5.015675
    35  H    5.034746   4.305457   4.808710   6.057284   5.158651
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.204053   0.000000
     8  O    1.316123   2.186458   0.000000
     9  H    1.934699   3.015403   0.960642   0.000000
    10  N    2.413617   2.635334   3.629555   3.877058   0.000000
    11  H    2.143250   3.132671   2.671458   2.422636   2.081278
    12  H    2.737445   2.828925   3.894215   4.170640   1.016236
    13  H    2.535761   2.337256   3.842209   4.283610   1.017342
    14  H    3.309470   3.615461   4.450554   4.555323   1.015503
    15  C    6.271243   5.569663   6.209076   7.017151   7.913620
    16  C    5.219890   4.518973   5.072358   5.922380   7.050929
    17  H    6.667992   5.822784   6.795754   7.653215   8.054894
    18  H    7.160870   6.521619   6.959824   7.725046   8.920801
    19  H    6.035885   5.458209   5.979424   6.717754   7.629187
    20  C    5.951536   5.140033   5.817545   6.699060   7.721978
    21  N    3.968769   3.148642   4.094422   5.006337   5.622881
    22  H    5.151582   4.674962   4.734732   5.491824   7.226987
    23  O    7.224050   6.446727   7.000209   7.844083   9.034421
    24  H    7.566242   6.848929   7.289179   8.098667   9.427552
    25  O    5.629138   4.741571   5.604364   6.511178   7.260866
    26  Cu   3.428121   2.518116   3.618784   4.558925   5.025959
    27  Cl   4.278373   3.606611   4.467881   5.222310   5.447341
    28  O    3.512315   3.258208   2.915857   3.671980   5.734826
    29  H    4.082769   3.891932   3.426754   4.066509   6.228718
    30  O    4.142756   2.946767   4.885767   5.810096   4.764516
    31  H    4.765575   3.608330   5.515794   6.415269   5.188217
    32  H    4.371324   3.404598   4.750694   5.668315   5.635917
    33  H    3.475847   2.878937   3.539249   4.384155   5.224995
    34  H    3.709618   2.530450   4.659597   5.531703   3.952716
    35  H    2.869005   2.926864   2.044909   2.736500   5.215111
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.319770   0.000000
    13  H    2.932773   1.633032   0.000000
    14  H    2.478675   1.635465   1.645867   0.000000
    15  C    8.379396   8.287820   7.226296   8.723204   0.000000
    16  C    7.355417   7.303800   6.469378   7.947783   1.524527
    17  H    8.770218   8.398908   7.273378   8.838131   1.085900
    18  H    9.263345   9.285021   8.267370   9.741776   1.085693
    19  H    8.064300   8.124631   6.951277   8.367164   1.084337
    20  C    8.057864   7.787671   7.160436   8.675498   2.555549
    21  N    6.106976   5.888970   5.008786   6.514239   2.490133
    22  H    7.222805   7.500913   6.770389   8.129123   2.148614
    23  O    9.325079   9.097006   8.466397   9.985801   2.933198
    24  H    9.685020   9.582179   8.840605  10.350858   2.531458
    25  O    7.652200   7.180599   6.741023   8.240851   3.592591
    26  Cu   5.402394   4.944396   4.604738   6.023310   4.319410
    27  Cl   5.648143   4.944880   5.301159   6.422329   6.449811
    28  O    5.339929   5.733501   5.591551   6.718059   4.683821
    29  H    5.696800   6.094382   6.176848   7.217551   5.436495
    30  O    5.893465   4.648600   4.060201   5.637512   4.877766
    31  H    6.349461   4.898239   4.549692   6.038696   5.620199
    32  H    6.447489   5.922116   4.879214   6.467647   2.563617
    33  H    5.572544   5.635722   4.664894   6.064268   2.807826
    34  H    5.297010   3.890851   3.184595   4.771145   5.351364
    35  H    4.580097   5.289936   5.188258   6.158582   5.131833
                   16         17         18         19         20
    16  C    0.000000
    17  H    2.169925   0.000000
    18  H    2.178664   1.764960   0.000000
    19  H    2.140923   1.763022   1.741607   0.000000
    20  C    1.520344   2.812613   2.871753   3.474559   0.000000
    21  N    1.470600   2.807747   3.434177   2.691837   2.416109
    22  H    1.087707   3.058716   2.471556   2.496256   2.089537
    23  O    2.440070   3.150099   2.770515   3.965961   1.313850
    24  H    2.472239   2.875366   2.055688   3.524500   1.913111
    25  O    2.392311   3.691007   4.048981   4.430717   1.209588
    26  Cu   2.959908   4.530852   5.118346   4.698478   2.937986
    27  Cl   5.034950   6.597366   7.143796   6.926638   4.536041
    28  O    3.209326   5.310347   5.217230   4.944147   3.383771
    29  H    3.932869   6.041935   5.879806   5.790932   3.798597
    30  O    3.981524   4.635318   5.833109   5.222982   3.949340
    31  H    4.692154   5.313105   6.518066   6.063740   4.389148
    32  H    2.045813   2.488373   3.614282   2.749913   2.827596
    33  H    2.037760   3.293761   3.734953   2.615982   3.271309
    34  H    4.536716   5.126809   6.369819   5.521689   4.740518
    35  H    3.759836   5.808110   5.711517   5.199807   4.204602
                   21         22         23         24         25
    21  N    0.000000
    22  H    2.071744   0.000000
    23  O    3.634413   2.800355   0.000000
    24  H    3.860697   2.719887   0.958726   0.000000
    25  O    2.651726   2.921985   2.178377   2.997908   0.000000
    26  Cu   2.039483   3.287328   4.213658   4.812557   2.282238
    27  Cl   4.295470   5.237319   5.586261   6.380938   3.476396
    28  O    2.863305   2.808793   4.425752   4.863427   3.125861
    29  H    3.712766   3.512205   4.704600   5.234354   3.370745
    30  O    2.839738   4.710984   5.145441   5.741973   3.264522
    31  H    3.687094   5.422727   5.493114   6.190006   3.512463
    32  H    1.012246   2.899183   3.969318   4.188118   3.004225
    33  H    1.010441   2.257962   4.418798   4.507398   3.584549
    34  H    3.215913   5.208196   5.974505   6.504676   4.141881
    35  H    3.223168   3.274037   5.269734   5.619551   4.015582
                   26         27         28         29         30
    26  Cu   0.000000
    27  Cl   2.259608   0.000000
    28  O    2.064285   3.125051   0.000000
    29  H    2.568481   2.897950   0.959009   0.000000
    30  O    2.065499   3.123408   4.110385   4.597912   0.000000
    31  H    2.581228   2.921045   4.612430   4.935880   0.959119
    32  H    2.511566   4.668574   3.784827   4.595223   2.483021
    33  H    2.595056   4.803341   2.971982   3.914900   3.439989
    34  H    2.590543   3.565084   4.491073   5.035710   0.959238
    35  H    2.587293   3.580051   0.962354   1.539274   4.486883
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.358161   0.000000
    33  H    4.351135   1.614595   0.000000
    34  H    1.536190   2.808445   3.569250   0.000000
    35  H    5.054460   4.129739   3.032169   4.677918   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.522817   -1.997843    0.101804
      2          6           0        4.095077   -0.535511    0.135187
      3          1           0        4.410378   -2.439787    1.084924
      4          1           0        5.570276   -2.064222   -0.170059
      5          1           0        3.930792   -2.568304   -0.606227
      6          6           0        2.627776   -0.382120    0.483851
      7          8           0        1.803852   -0.090922   -0.344459
      8          8           0        2.265247   -0.616025    1.727250
      9          1           0        2.983424   -0.786016    2.342195
     10          7           0        4.289400    0.097418   -1.199775
     11          1           0        4.702218    0.023125    0.838798
     12          1           0        4.232864    1.111115   -1.155523
     13          1           0        3.578917   -0.208859   -1.860375
     14          1           0        5.199820   -0.136281   -1.584178
     15          6           0       -3.044758   -2.817892   -0.619716
     16          6           0       -2.428861   -1.614387    0.084861
     17          1           0       -3.291132   -2.588156   -1.652044
     18          1           0       -3.940593   -3.170108   -0.117568
     19          1           0       -2.336010   -3.638436   -0.606626
     20          6           0       -3.310337   -0.375659    0.084412
     21          7           0       -1.125405   -1.237407   -0.482196
     22          1           0       -2.267039   -1.850672    1.134189
     23          8           0       -4.593417   -0.515115    0.330298
     24          1           0       -4.866071   -1.425861    0.454225
     25          8           0       -2.859293    0.731770   -0.097973
     26         29           0       -0.577477    0.688171   -0.093077
     27         17           0       -0.148647    2.868688    0.315919
     28          8           0       -0.524940    0.209855    1.914341
     29          1           0       -0.674482    0.986902    2.456128
     30          8           0       -0.309462    0.928991   -2.126906
     31          1           0       -0.448440    1.837657   -2.400623
     32          1           0       -1.158652   -1.315936   -1.490844
     33          1           0       -0.428238   -1.901287   -0.175254
     34          1           0        0.574830    0.691952   -2.413225
     35          1           0        0.326821   -0.149516    2.181700
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5748398      0.2266632      0.1955890
 Leave Link  202 at Fri Feb 12 09:53:50 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1932.9628894195 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2640
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.29D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     182
 GePol: Fraction of low-weight points (<1% of avg)   =       6.89%
 GePol: Cavity surface area                          =    349.951 Ang**2
 GePol: Cavity volume                                =    366.254 Ang**3
 Leave Link  301 at Fri Feb 12 09:53:50 2021, MaxMem=   805306368 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.21D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           0 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   532   541   541   541   541 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Fri Feb 12 09:53:51 2021, MaxMem=   805306368 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Feb 12 09:53:52 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77407816735    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Fri Feb 12 09:54:01 2021, MaxMem=   805306368 cpu:        36.9
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20908800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2621.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.26D-15 for   2254   1264.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2621.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.85D-12 for   1996   1985.
 E= -2900.01810303462    
 DIIS: error= 8.16D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.01810303462     IErMin= 1 ErrMin= 8.16D-02
 ErrMax= 8.16D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D+01 BMatP= 1.31D+01
 IDIUse=3 WtCom= 1.84D-01 WtEn= 8.16D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.099 Goal=   None    Shift=    0.000
 Gap=     0.412 Goal=   None    Shift=    0.000
 GapD=    0.412 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=8.04D-03 MaxDP=1.04D+00              OVMax= 6.39D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.83D-03    CP:  1.07D+00
 E= -2900.29195297067     Delta-E=       -0.273849936048 Rises=F Damp=T
 DIIS: error= 5.18D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.29195297067     IErMin= 2 ErrMin= 5.18D-02
 ErrMax= 5.18D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D+00 BMatP= 1.31D+01
 IDIUse=3 WtCom= 4.82D-01 WtEn= 5.18D-01
 Coeff-Com:  0.280D+00 0.720D+00
 Coeff-En:   0.385D+00 0.615D+00
 Coeff:      0.334D+00 0.666D+00
 Gap=     0.423 Goal=   None    Shift=    0.000
 Gap=    -0.011 Goal=   None    Shift=    0.000
 RMSDP=3.54D-03 MaxDP=4.64D-01 DE=-2.74D-01 OVMax= 8.37D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.85D-03    CP:  9.59D-01  7.99D-01
 E= -2901.13860556630     Delta-E=       -0.846652595626 Rises=F Damp=F
 DIIS: error= 8.13D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.13860556630     IErMin= 3 ErrMin= 8.13D-03
 ErrMax= 8.13D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-01 BMatP= 3.63D+00
 IDIUse=3 WtCom= 9.19D-01 WtEn= 8.13D-02
 Coeff-Com:  0.636D-01 0.148D+00 0.788D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.584D-01 0.136D+00 0.805D+00
 Gap=     0.374 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.11D-03 MaxDP=5.60D-02 DE=-8.47D-01 OVMax= 6.26D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.02D-03    CP:  9.66D-01  7.34D-01  8.90D-01
 E= -2901.17314833407     Delta-E=       -0.034542767772 Rises=F Damp=F
 DIIS: error= 5.64D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.17314833407     IErMin= 4 ErrMin= 5.64D-03
 ErrMax= 5.64D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-01 BMatP= 3.15D-01
 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.64D-02
 Coeff-Com: -0.542D-02 0.237D-01 0.400D+00 0.582D+00
 Coeff-En:   0.000D+00 0.000D+00 0.271D+00 0.729D+00
 Coeff:     -0.511D-02 0.223D-01 0.393D+00 0.590D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=4.06D-04 MaxDP=2.09D-02 DE=-3.45D-02 OVMax= 3.17D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.92D-04    CP:  9.65D-01  7.68D-01  9.21D-01  7.73D-01
 E= -2901.19812839192     Delta-E=       -0.024980057851 Rises=F Damp=F
 DIIS: error= 1.58D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19812839192     IErMin= 5 ErrMin= 1.58D-03
 ErrMax= 1.58D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-03 BMatP= 1.53D-01
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.58D-02
 Coeff-Com: -0.884D-02 0.121D-01 0.129D+00 0.240D+00 0.628D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.870D-02 0.119D-01 0.127D+00 0.236D+00 0.634D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.18D-04 MaxDP=2.03D-02 DE=-2.50D-02 OVMax= 1.09D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.70D-05    CP:  9.65D-01  7.77D-01  9.21D-01  8.14D-01  8.73D-01
 E= -2901.19933606773     Delta-E=       -0.001207675814 Rises=F Damp=F
 DIIS: error= 1.02D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19933606773     IErMin= 6 ErrMin= 1.02D-03
 ErrMax= 1.02D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-03 BMatP= 6.53D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02
 Coeff-Com: -0.467D-02 0.707D-02-0.233D-01-0.179D-01 0.246D+00 0.792D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.462D-02 0.700D-02-0.231D-01-0.177D-01 0.244D+00 0.795D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.07D-05 MaxDP=1.52D-02 DE=-1.21D-03 OVMax= 6.72D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.45D-05    CP:  9.67D-01  7.88D-01  9.14D-01  8.33D-01  9.69D-01
                    CP:  9.81D-01
 E= -2901.19963987133     Delta-E=       -0.000303803599 Rises=F Damp=F
 DIIS: error= 3.98D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19963987133     IErMin= 7 ErrMin= 3.98D-04
 ErrMax= 3.98D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 1.27D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.98D-03
 Coeff-Com: -0.105D-02 0.124D-02-0.246D-01-0.376D-01-0.246D-01 0.260D+00
 Coeff-Com:  0.827D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.105D-02 0.123D-02-0.245D-01-0.375D-01-0.245D-01 0.259D+00
 Coeff:      0.827D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.79D-05 MaxDP=6.04D-03 DE=-3.04D-04 OVMax= 3.95D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.76D-05    CP:  9.68D-01  7.94D-01  9.10D-01  8.43D-01  1.00D+00
                    CP:  1.10D+00  1.05D+00
 E= -2901.19971566878     Delta-E=       -0.000075797444 Rises=F Damp=F
 DIIS: error= 2.60D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19971566878     IErMin= 8 ErrMin= 2.60D-04
 ErrMax= 2.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-05 BMatP= 1.52D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03
 Coeff-Com:  0.553D-03-0.698D-03-0.309D-02-0.828D-02-0.655D-01-0.930D-01
 Coeff-Com:  0.287D+00 0.884D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.552D-03-0.696D-03-0.308D-02-0.826D-02-0.654D-01-0.928D-01
 Coeff:      0.286D+00 0.884D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.87D-05 MaxDP=1.64D-03 DE=-7.58D-05 OVMax= 3.00D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.13D-06    CP:  9.68D-01  7.96D-01  9.07D-01  8.47D-01  1.01D+00
                    CP:  1.15D+00  1.22D+00  1.17D+00
 E= -2901.19974530987     Delta-E=       -0.000029641096 Rises=F Damp=F
 DIIS: error= 2.30D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19974530987     IErMin= 9 ErrMin= 2.30D-04
 ErrMax= 2.30D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-06 BMatP= 3.37D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03
 Coeff-Com:  0.445D-04 0.106D-03 0.341D-02 0.498D-02 0.297D-02-0.384D-01
 Coeff-Com: -0.768D-01 0.286D-01 0.108D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.444D-04 0.106D-03 0.340D-02 0.497D-02 0.296D-02-0.383D-01
 Coeff:     -0.766D-01 0.285D-01 0.107D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.25D-06 MaxDP=8.63D-04 DE=-2.96D-05 OVMax= 2.21D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.15D-06    CP:  9.68D-01  7.96D-01  9.07D-01  8.45D-01  1.01D+00
                    CP:  1.15D+00  1.26D+00  1.38D+00  1.49D+00
 E= -2901.19976235215     Delta-E=       -0.000017042276 Rises=F Damp=F
 DIIS: error= 2.09D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19976235215     IErMin=10 ErrMin= 2.09D-04
 ErrMax= 2.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-06 BMatP= 9.91D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03
 Coeff-Com: -0.187D-03 0.318D-03 0.167D-02 0.352D-02 0.193D-01 0.157D-01
 Coeff-Com: -0.104D+00-0.274D+00 0.896D-01 0.125D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.186D-03 0.317D-03 0.166D-02 0.351D-02 0.193D-01 0.156D-01
 Coeff:     -0.104D+00-0.273D+00 0.895D-01 0.125D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.54D-06 MaxDP=1.19D-03 DE=-1.70D-05 OVMax= 2.67D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.71D-06    CP:  9.68D-01  7.96D-01  9.07D-01  8.45D-01  1.01D+00
                    CP:  1.15D+00  1.27D+00  1.59D+00  2.16D+00  1.92D+00
 E= -2901.19978111285     Delta-E=       -0.000018760699 Rises=F Damp=F
 DIIS: error= 1.80D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19978111285     IErMin=11 ErrMin= 1.80D-04
 ErrMax= 1.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-06 BMatP= 7.30D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03
 Coeff-Com:  0.611D-04-0.370D-03-0.290D-02-0.443D-02-0.160D-02 0.407D-01
 Coeff-Com:  0.421D-01-0.453D-01-0.106D+01 0.196D+00 0.184D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.610D-04-0.369D-03-0.290D-02-0.443D-02-0.160D-02 0.407D-01
 Coeff:      0.421D-01-0.452D-01-0.106D+01 0.196D+00 0.183D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.73D-05 MaxDP=2.34D-03 DE=-1.88D-05 OVMax= 4.97D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.50D-06    CP:  9.68D-01  7.96D-01  9.06D-01  8.45D-01  1.01D+00
                    CP:  1.17D+00  1.27D+00  1.91D+00  3.00D+00  3.00D+00
                    CP:  2.98D+00
 E= -2901.19980940882     Delta-E=       -0.000028295970 Rises=F Damp=F
 DIIS: error= 1.28D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19980940882     IErMin=12 ErrMin= 1.28D-04
 ErrMax= 1.28D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-06 BMatP= 5.60D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03
 Coeff-Com:  0.344D-03-0.754D-03-0.346D-02-0.654D-02-0.124D-01 0.266D-01
 Coeff-Com:  0.989D-01 0.177D+00-0.668D+00-0.911D+00 0.847D+00 0.145D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.344D-03-0.753D-03-0.346D-02-0.653D-02-0.124D-01 0.265D-01
 Coeff:      0.987D-01 0.176D+00-0.667D+00-0.910D+00 0.846D+00 0.145D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.22D-05 MaxDP=2.94D-03 DE=-2.83D-05 OVMax= 5.83D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.41D-05    CP:  9.68D-01  7.96D-01  9.07D-01  8.42D-01  1.01D+00
                    CP:  1.20D+00  1.26D+00  2.23D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2901.19983135435     Delta-E=       -0.000021945529 Rises=F Damp=F
 DIIS: error= 6.37D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19983135435     IErMin=13 ErrMin= 6.37D-05
 ErrMax= 6.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 4.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-03-0.125D-03 0.116D-02 0.102D-02 0.402D-03-0.123D-01
 Coeff-Com:  0.762D-02 0.630D-01 0.386D+00-0.295D+00-0.811D+00 0.277D+00
 Coeff-Com:  0.138D+01
 Coeff:      0.110D-03-0.125D-03 0.116D-02 0.102D-02 0.402D-03-0.123D-01
 Coeff:      0.762D-02 0.630D-01 0.386D+00-0.295D+00-0.811D+00 0.277D+00
 Coeff:      0.138D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.61D-05 MaxDP=2.11D-03 DE=-2.19D-05 OVMax= 3.98D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.04D-05    CP:  9.68D-01  7.95D-01  9.08D-01  8.41D-01  1.01D+00
                    CP:  1.22D+00  1.24D+00  2.43D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.77D+00
 E= -2901.19983806899     Delta-E=       -0.000006714644 Rises=F Damp=F
 DIIS: error= 1.88D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19983806899     IErMin=14 ErrMin= 1.88D-05
 ErrMax= 1.88D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-07 BMatP= 1.27D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.379D-04 0.140D-03 0.970D-03 0.143D-02 0.232D-02-0.997D-02
 Coeff-Com: -0.133D-01-0.138D-01 0.227D+00 0.599D-01-0.402D+00-0.194D+00
 Coeff-Com:  0.556D+00 0.785D+00
 Coeff:     -0.379D-04 0.140D-03 0.970D-03 0.143D-02 0.232D-02-0.997D-02
 Coeff:     -0.133D-01-0.138D-01 0.227D+00 0.599D-01-0.402D+00-0.194D+00
 Coeff:      0.556D+00 0.785D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.77D-06 MaxDP=4.85D-04 DE=-6.71D-06 OVMax= 9.43D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.05D-06    CP:  9.68D-01  7.95D-01  9.08D-01  8.41D-01  1.01D+00
                    CP:  1.23D+00  1.24D+00  2.47D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.96D+00  1.21D+00
 E= -2901.19983859382     Delta-E=       -0.000000524832 Rises=F Damp=F
 DIIS: error= 1.27D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19983859382     IErMin=15 ErrMin= 1.27D-05
 ErrMax= 1.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-08 BMatP= 3.30D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.349D-04 0.693D-04 0.183D-03 0.398D-03-0.311D-03-0.371D-02
 Coeff-Com: -0.503D-02-0.528D-02 0.117D-01 0.463D-01 0.270D-01-0.108D+00
 Coeff-Com: -0.118D+00 0.305D+00 0.850D+00
 Coeff:     -0.349D-04 0.693D-04 0.183D-03 0.398D-03-0.311D-03-0.371D-02
 Coeff:     -0.503D-02-0.528D-02 0.117D-01 0.463D-01 0.270D-01-0.108D+00
 Coeff:     -0.118D+00 0.305D+00 0.850D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.49D-06 MaxDP=1.71D-04 DE=-5.25D-07 OVMax= 3.68D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.33D-07    CP:  9.68D-01  7.95D-01  9.08D-01  8.41D-01  1.01D+00
                    CP:  1.23D+00  1.24D+00  2.48D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.02D+00  1.30D+00  1.35D+00
 E= -2901.19983871428     Delta-E=       -0.000000120460 Rises=F Damp=F
 DIIS: error= 1.16D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19983871428     IErMin=16 ErrMin= 1.16D-05
 ErrMax= 1.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-08 BMatP= 9.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.288D-05-0.970D-05-0.165D-03-0.180D-03-0.589D-03 0.112D-02
 Coeff-Com:  0.678D-04 0.515D-04-0.468D-01 0.862D-02 0.103D+00 0.755D-02
 Coeff-Com: -0.196D+00-0.896D-01 0.331D+00 0.882D+00
 Coeff:     -0.288D-05-0.970D-05-0.165D-03-0.180D-03-0.589D-03 0.112D-02
 Coeff:      0.678D-04 0.515D-04-0.468D-01 0.862D-02 0.103D+00 0.755D-02
 Coeff:     -0.196D+00-0.896D-01 0.331D+00 0.882D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.80D-07 MaxDP=1.30D-04 DE=-1.20D-07 OVMax= 1.69D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.02D-07    CP:  9.68D-01  7.95D-01  9.08D-01  8.41D-01  1.01D+00
                    CP:  1.23D+00  1.24D+00  2.49D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.05D+00  1.33D+00  1.67D+00
                    CP:  1.57D+00
 E= -2901.19983876653     Delta-E=       -0.000000052250 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19983876653     IErMin=17 ErrMin= 1.02D-05
 ErrMax= 1.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 3.54D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-04-0.205D-04-0.639D-04-0.141D-03 0.342D-03 0.137D-02
 Coeff-Com:  0.136D-02-0.109D-02 0.436D-02-0.395D-02-0.266D-01 0.204D-01
 Coeff-Com:  0.614D-01-0.762D-01-0.317D+00-0.109D+00 0.144D+01
 Coeff:      0.120D-04-0.205D-04-0.639D-04-0.141D-03 0.342D-03 0.137D-02
 Coeff:      0.136D-02-0.109D-02 0.436D-02-0.395D-02-0.266D-01 0.204D-01
 Coeff:      0.614D-01-0.762D-01-0.317D+00-0.109D+00 0.144D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.86D-07 MaxDP=1.09D-04 DE=-5.23D-08 OVMax= 1.54D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.62D-07    CP:  9.68D-01  7.95D-01  9.08D-01  8.41D-01  1.01D+00
                    CP:  1.23D+00  1.24D+00  2.49D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.06D+00  1.35D+00  1.94D+00
                    CP:  2.17D+00  1.97D+00
 E= -2901.19983881033     Delta-E=       -0.000000043800 Rises=F Damp=F
 DIIS: error= 8.31D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.19983881033     IErMin=18 ErrMin= 8.31D-06
 ErrMax= 8.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 1.72D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.442D-05-0.219D-05 0.569D-04 0.391D-04 0.377D-03 0.538D-05
 Coeff-Com:  0.517D-03-0.213D-03 0.198D-01-0.492D-02-0.489D-01 0.248D-02
 Coeff-Com:  0.106D+00 0.548D-02-0.277D+00-0.466D+00 0.537D+00 0.113D+01
 Coeff:      0.442D-05-0.219D-05 0.569D-04 0.391D-04 0.377D-03 0.538D-05
 Coeff:      0.517D-03-0.213D-03 0.198D-01-0.492D-02-0.489D-01 0.248D-02
 Coeff:      0.106D+00 0.548D-02-0.277D+00-0.466D+00 0.537D+00 0.113D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.29D-07 MaxDP=8.43D-05 DE=-4.38D-08 OVMax= 1.58D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.48D-07    CP:  9.68D-01  7.95D-01  9.08D-01  8.41D-01  1.01D+00
                    CP:  1.23D+00  1.24D+00  2.49D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.07D+00  1.36D+00  2.15D+00
                    CP:  2.64D+00  2.85D+00  1.69D+00
 E= -2901.19983884081     Delta-E=       -0.000000030474 Rises=F Damp=F
 DIIS: error= 6.52D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.19983884081     IErMin=19 ErrMin= 6.52D-06
 ErrMax= 6.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-09 BMatP= 1.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.662D-05 0.115D-04 0.496D-04 0.909D-04-0.251D-03-0.854D-03
 Coeff-Com: -0.573D-03 0.231D-02-0.182D-02-0.490D-02 0.134D-01-0.334D-02
 Coeff-Com: -0.263D-01 0.284D-01 0.144D+00 0.417D-01-0.781D+00 0.111D+00
 Coeff-Com:  0.148D+01
 Coeff:     -0.662D-05 0.115D-04 0.496D-04 0.909D-04-0.251D-03-0.854D-03
 Coeff:     -0.573D-03 0.231D-02-0.182D-02-0.490D-02 0.134D-01-0.334D-02
 Coeff:     -0.263D-01 0.284D-01 0.144D+00 0.417D-01-0.781D+00 0.111D+00
 Coeff:      0.148D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.55D-07 MaxDP=4.47D-05 DE=-3.05D-08 OVMax= 1.73D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.17D-07    CP:  9.68D-01  7.95D-01  9.08D-01  8.41D-01  1.01D+00
                    CP:  1.23D+00  1.24D+00  2.49D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.07D+00  1.37D+00  2.27D+00
                    CP:  2.95D+00  3.00D+00  2.42D+00  2.31D+00
 E= -2901.19983886430     Delta-E=       -0.000000023491 Rises=F Damp=F
 DIIS: error= 4.55D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19983886430     IErMin=20 ErrMin= 4.55D-06
 ErrMax= 4.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-09 BMatP= 6.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.579D-06-0.161D-05-0.463D-04-0.501D-04-0.229D-03-0.527D-04
 Coeff-Com: -0.297D-03-0.263D-03-0.944D-02 0.290D-02 0.225D-01 0.128D-03
 Coeff-Com: -0.516D-01-0.606D-02 0.145D+00 0.269D+00-0.220D+00-0.734D+00
 Coeff-Com: -0.178D+00 0.176D+01
 Coeff:     -0.579D-06-0.161D-05-0.463D-04-0.501D-04-0.229D-03-0.527D-04
 Coeff:     -0.297D-03-0.263D-03-0.944D-02 0.290D-02 0.225D-01 0.128D-03
 Coeff:     -0.516D-01-0.606D-02 0.145D+00 0.269D+00-0.220D+00-0.734D+00
 Coeff:     -0.178D+00 0.176D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.49D-07 MaxDP=4.34D-05 DE=-2.35D-08 OVMax= 1.81D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.19983888049     Delta-E=       -0.000000016186 Rises=F Damp=F
 DIIS: error= 2.55D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19983888049     IErMin=20 ErrMin= 2.55D-06
 ErrMax= 2.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 3.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.262D-05-0.130D-04-0.729D-05 0.374D-03 0.654D-03-0.650D-03
 Coeff-Com: -0.417D-02 0.174D-02 0.129D-01-0.590D-02-0.989D-02 0.329D-02
 Coeff-Com:  0.191D-02-0.383D-01-0.529D-02 0.348D+00-0.116D+00-0.819D+00
 Coeff-Com:  0.122D+00 0.151D+01
 Coeff:     -0.262D-05-0.130D-04-0.729D-05 0.374D-03 0.654D-03-0.650D-03
 Coeff:     -0.417D-02 0.174D-02 0.129D-01-0.590D-02-0.989D-02 0.329D-02
 Coeff:      0.191D-02-0.383D-01-0.529D-02 0.348D+00-0.116D+00-0.819D+00
 Coeff:      0.122D+00 0.151D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.69D-07 MaxDP=4.86D-05 DE=-1.62D-08 OVMax= 1.42D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.67D-07    CP:  1.00D+00
 E= -2901.19983888702     Delta-E=       -0.000000006539 Rises=F Damp=F
 DIIS: error= 1.05D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19983888702     IErMin=20 ErrMin= 1.05D-06
 ErrMax= 1.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-10 BMatP= 1.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.413D-05-0.645D-05 0.150D-03 0.308D-03-0.216D-04-0.115D-02
 Coeff-Com:  0.375D-03 0.366D-02-0.440D-02-0.310D-02 0.119D-01 0.588D-02
 Coeff-Com: -0.534D-01-0.876D-01 0.157D+00 0.213D+00-0.163D+00-0.568D+00
 Coeff-Com:  0.382D+00 0.111D+01
 Coeff:     -0.413D-05-0.645D-05 0.150D-03 0.308D-03-0.216D-04-0.115D-02
 Coeff:      0.375D-03 0.366D-02-0.440D-02-0.310D-02 0.119D-01 0.588D-02
 Coeff:     -0.534D-01-0.876D-01 0.157D+00 0.213D+00-0.163D+00-0.568D+00
 Coeff:      0.382D+00 0.111D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.77D-07 MaxDP=2.16D-05 DE=-6.54D-09 OVMax= 6.43D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.27D-08    CP:  1.00D+00  1.46D+00
 E= -2901.19983888813     Delta-E=       -0.000000001101 Rises=F Damp=F
 DIIS: error= 3.64D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19983888813     IErMin=20 ErrMin= 3.64D-07
 ErrMax= 3.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-11 BMatP= 3.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-05-0.424D-04-0.327D-04 0.104D-03 0.551D-03-0.635D-03
 Coeff-Com: -0.165D-02 0.769D-03 0.163D-02 0.914D-03 0.224D-03-0.703D-02
 Coeff-Com: -0.148D-01-0.236D-01 0.679D-01 0.105D+00-0.159D+00-0.183D+00
 Coeff-Com:  0.291D+00 0.923D+00
 Coeff:     -0.101D-05-0.424D-04-0.327D-04 0.104D-03 0.551D-03-0.635D-03
 Coeff:     -0.165D-02 0.769D-03 0.163D-02 0.914D-03 0.224D-03-0.703D-02
 Coeff:     -0.148D-01-0.236D-01 0.679D-01 0.105D+00-0.159D+00-0.183D+00
 Coeff:      0.291D+00 0.923D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.45D-08 MaxDP=5.95D-06 DE=-1.10D-09 OVMax= 1.42D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.01D-08    CP:  1.00D+00  1.56D+00  1.19D+00
 E= -2901.19983888817     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 1.89D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19983888817     IErMin=20 ErrMin= 1.89D-07
 ErrMax= 1.89D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-12 BMatP= 4.94D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.309D-04-0.368D-04 0.234D-04 0.275D-03-0.290D-03-0.774D-03
 Coeff-Com:  0.105D-02 0.745D-03-0.222D-02-0.900D-03 0.661D-02 0.121D-01
 Coeff-Com: -0.314D-01-0.175D-01 0.512D-01 0.501D-01-0.104D+00-0.103D+00
 Coeff-Com:  0.216D+00 0.921D+00
 Coeff:     -0.309D-04-0.368D-04 0.234D-04 0.275D-03-0.290D-03-0.774D-03
 Coeff:      0.105D-02 0.745D-03-0.222D-02-0.900D-03 0.661D-02 0.121D-01
 Coeff:     -0.314D-01-0.175D-01 0.512D-01 0.501D-01-0.104D+00-0.103D+00
 Coeff:      0.216D+00 0.921D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.03D-08 MaxDP=9.64D-07 DE=-4.73D-11 OVMax= 2.73D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  6.19D-09    CP:  1.00D+00  1.58D+00  1.26D+00  1.08D+00
 E= -2901.19983888817     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 1.43D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.19983888817     IErMin=20 ErrMin= 1.43D-07
 ErrMax= 1.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-12 BMatP= 9.90D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-05-0.178D-04-0.520D-04 0.938D-05 0.199D-03 0.131D-03
 Coeff-Com: -0.157D-03-0.752D-03-0.114D-03 0.326D-02 0.623D-02-0.603D-02
 Coeff-Com: -0.180D-01-0.309D-02 0.497D-01-0.647D-03-0.990D-01-0.108D+00
 Coeff-Com:  0.361D+00 0.815D+00
 Coeff:     -0.225D-05-0.178D-04-0.520D-04 0.938D-05 0.199D-03 0.131D-03
 Coeff:     -0.157D-03-0.752D-03-0.114D-03 0.326D-02 0.623D-02-0.603D-02
 Coeff:     -0.180D-01-0.309D-02 0.497D-01-0.647D-03-0.990D-01-0.108D+00
 Coeff:      0.361D+00 0.815D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.18D-09 MaxDP=4.23D-07 DE= 0.00D+00 OVMax= 9.50D-07

 Error on total polarization charges =  0.01192
 SCF Done:  E(UBHandHLYP) =  -2901.19983889     A.U. after   25 cycles
            NFock= 25  Conv=0.42D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.896807408311D+03 PE=-1.072063906650D+04 EE= 2.989668929882D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Fri Feb 12 10:14:15 2021, MaxMem=   805306368 cpu:      4841.0
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   529
 NBasis=   529 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    529 NOA=    81 NOB=    80 NVA=   448 NVB=   449

 **** Warning!!: The largest alpha MO coefficient is  0.10023822D+03


 **** Warning!!: The largest beta MO coefficient is  0.99537835D+02

 Leave Link  801 at Fri Feb 12 10:14:15 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l1101.exe)
 Using compressed storage, NAtomX=    35.
 Will process     36 centers per pass.
 Leave Link 1101 at Fri Feb 12 10:14:17 2021, MaxMem=   805306368 cpu:         5.6
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Feb 12 10:14:17 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    35.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=     805305984.
 G2DrvN: will do    36 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     247
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Feb 12 10:29:54 2021, MaxMem=   805306368 cpu:      3739.1
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=     805304956 using IRadAn=       2.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 108 IRICut=     270 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  108 NMatS0=    108 NMatT0=    0 NMatD0=  108 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   108 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    105 vectors produced by pass  0 Test12= 7.22D-14 1.00D-09 XBig12= 1.18D+02 2.56D+00.
 AX will form   105 AO Fock derivatives at one time.
    105 vectors produced by pass  1 Test12= 7.22D-14 1.00D-09 XBig12= 8.80D+00 4.12D-01.
    105 vectors produced by pass  2 Test12= 7.22D-14 1.00D-09 XBig12= 2.54D-01 7.02D-02.
    105 vectors produced by pass  3 Test12= 7.22D-14 1.00D-09 XBig12= 3.07D-03 6.06D-03.
    105 vectors produced by pass  4 Test12= 7.22D-14 1.00D-09 XBig12= 3.00D-05 4.92D-04.
    105 vectors produced by pass  5 Test12= 7.22D-14 1.00D-09 XBig12= 3.14D-07 3.39D-05.
     92 vectors produced by pass  6 Test12= 7.22D-14 1.00D-09 XBig12= 2.90D-09 3.49D-06.
     38 vectors produced by pass  7 Test12= 7.22D-14 1.00D-09 XBig12= 2.66D-11 3.74D-07.
      7 vectors produced by pass  8 Test12= 7.22D-14 1.00D-09 XBig12= 5.59D-13 3.91D-08.
      4 vectors produced by pass  9 Test12= 7.22D-14 1.00D-09 XBig12= 1.12D-14 9.08D-09.
      1 vectors produced by pass 10 Test12= 7.22D-14 1.00D-09 XBig12= 4.96D-16 1.60D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   772 with   108 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      168.67 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Feb 12 12:09:13 2021, MaxMem=   805306368 cpu:     22060.7
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.38584-102.75380 -39.75884 -34.84314 -34.83098
 Alpha  occ. eigenvalues --  -34.80217 -19.78827 -19.76510 -19.74558 -19.74211
 Alpha  occ. eigenvalues --  -19.73378 -19.71230 -14.95478 -14.85963 -10.79652
 Alpha  occ. eigenvalues --  -10.77049 -10.70858 -10.67221 -10.61868 -10.60268
 Alpha  occ. eigenvalues --   -9.83059  -7.48127  -7.47795  -7.47791  -4.78847
 Alpha  occ. eigenvalues --   -3.24926  -3.22563  -3.16837  -1.32501  -1.30237
 Alpha  occ. eigenvalues --   -1.23420  -1.21865  -1.21521  -1.20990  -1.17138
 Alpha  occ. eigenvalues --   -1.08804  -0.94725  -0.90415  -0.87453  -0.82103
 Alpha  occ. eigenvalues --   -0.79900  -0.78073  -0.75590  -0.72308  -0.69552
 Alpha  occ. eigenvalues --   -0.68283  -0.67876  -0.67027  -0.65702  -0.65257
 Alpha  occ. eigenvalues --   -0.63539  -0.62141  -0.60867  -0.59940  -0.59118
 Alpha  occ. eigenvalues --   -0.58851  -0.58081  -0.57246  -0.56144  -0.55431
 Alpha  occ. eigenvalues --   -0.54823  -0.54377  -0.53488  -0.52755  -0.50986
 Alpha  occ. eigenvalues --   -0.50706  -0.50460  -0.50032  -0.48714  -0.48399
 Alpha  occ. eigenvalues --   -0.47507  -0.47017  -0.45819  -0.45390  -0.43322
 Alpha  occ. eigenvalues --   -0.42335  -0.40934  -0.39825  -0.36498  -0.34935
 Alpha  occ. eigenvalues --   -0.34916
 Alpha virt. eigenvalues --   -0.01270  -0.00692   0.00189   0.00953   0.01254
 Alpha virt. eigenvalues --    0.02147   0.02199   0.03101   0.03465   0.03987
 Alpha virt. eigenvalues --    0.04482   0.05094   0.05147   0.05517   0.05837
 Alpha virt. eigenvalues --    0.06446   0.07098   0.07481   0.07876   0.08129
 Alpha virt. eigenvalues --    0.08211   0.08956   0.09177   0.09682   0.09908
 Alpha virt. eigenvalues --    0.10378   0.11187   0.11245   0.11730   0.12059
 Alpha virt. eigenvalues --    0.12409   0.13051   0.13150   0.13298   0.13596
 Alpha virt. eigenvalues --    0.13825   0.14092   0.14229   0.14852   0.15050
 Alpha virt. eigenvalues --    0.15508   0.15676   0.15885   0.16130   0.16327
 Alpha virt. eigenvalues --    0.16778   0.17148   0.17434   0.17880   0.18172
 Alpha virt. eigenvalues --    0.18589   0.18646   0.19198   0.19470   0.19813
 Alpha virt. eigenvalues --    0.20113   0.20485   0.20684   0.21253   0.21663
 Alpha virt. eigenvalues --    0.22056   0.22357   0.22539   0.23313   0.23642
 Alpha virt. eigenvalues --    0.24048   0.24176   0.24975   0.25325   0.26082
 Alpha virt. eigenvalues --    0.26244   0.26972   0.27046   0.27197   0.27796
 Alpha virt. eigenvalues --    0.28120   0.28291   0.29141   0.29356   0.29771
 Alpha virt. eigenvalues --    0.30043   0.30808   0.31121   0.31563   0.31880
 Alpha virt. eigenvalues --    0.32559   0.32850   0.33004   0.33273   0.33573
 Alpha virt. eigenvalues --    0.34648   0.34970   0.35622   0.36172   0.36690
 Alpha virt. eigenvalues --    0.37146   0.37531   0.38015   0.38464   0.39211
 Alpha virt. eigenvalues --    0.39276   0.39900   0.40441   0.41817   0.41928
 Alpha virt. eigenvalues --    0.43030   0.43387   0.44032   0.44649   0.45415
 Alpha virt. eigenvalues --    0.45879   0.46105   0.47080   0.48197   0.48823
 Alpha virt. eigenvalues --    0.49121   0.49878   0.50246   0.50797   0.51843
 Alpha virt. eigenvalues --    0.52558   0.53318   0.54055   0.54753   0.55565
 Alpha virt. eigenvalues --    0.56652   0.57279   0.57421   0.58064   0.59705
 Alpha virt. eigenvalues --    0.59827   0.60736   0.61772   0.62160   0.62832
 Alpha virt. eigenvalues --    0.63637   0.64098   0.64855   0.65829   0.67256
 Alpha virt. eigenvalues --    0.67934   0.68992   0.69107   0.69378   0.69668
 Alpha virt. eigenvalues --    0.70944   0.72342   0.73098   0.73786   0.74117
 Alpha virt. eigenvalues --    0.74700   0.75436   0.75831   0.76541   0.77215
 Alpha virt. eigenvalues --    0.78699   0.79160   0.80228   0.81237   0.82679
 Alpha virt. eigenvalues --    0.82718   0.84365   0.84673   0.86796   0.87773
 Alpha virt. eigenvalues --    0.89433   0.92217   0.93830   0.94203   0.95463
 Alpha virt. eigenvalues --    0.99019   0.99521   1.01270   1.01906   1.02083
 Alpha virt. eigenvalues --    1.04558   1.05148   1.06029   1.07368   1.09235
 Alpha virt. eigenvalues --    1.10268   1.12465   1.13411   1.14178   1.14647
 Alpha virt. eigenvalues --    1.15056   1.15651   1.16850   1.17637   1.18621
 Alpha virt. eigenvalues --    1.19303   1.21400   1.21623   1.22646   1.25336
 Alpha virt. eigenvalues --    1.25710   1.25830   1.27146   1.27814   1.28327
 Alpha virt. eigenvalues --    1.30624   1.31025   1.32354   1.33283   1.35791
 Alpha virt. eigenvalues --    1.36539   1.37739   1.39724   1.40189   1.41391
 Alpha virt. eigenvalues --    1.44260   1.45617   1.46969   1.47513   1.49159
 Alpha virt. eigenvalues --    1.49960   1.51220   1.53044   1.54676   1.55100
 Alpha virt. eigenvalues --    1.55556   1.56393   1.57336   1.58890   1.59518
 Alpha virt. eigenvalues --    1.60881   1.62568   1.63489   1.64009   1.65289
 Alpha virt. eigenvalues --    1.67874   1.68100   1.69370   1.70133   1.70704
 Alpha virt. eigenvalues --    1.71277   1.72069   1.72675   1.72882   1.74173
 Alpha virt. eigenvalues --    1.75252   1.76123   1.78041   1.79725   1.80579
 Alpha virt. eigenvalues --    1.81310   1.82100   1.83228   1.85105   1.85460
 Alpha virt. eigenvalues --    1.86629   1.86940   1.88116   1.88501   1.89780
 Alpha virt. eigenvalues --    1.91535   1.92156   1.93481   1.94699   1.96097
 Alpha virt. eigenvalues --    1.96870   1.99571   2.00542   2.02317   2.03306
 Alpha virt. eigenvalues --    2.03600   2.06033   2.07985   2.09143   2.09841
 Alpha virt. eigenvalues --    2.11419   2.13098   2.16004   2.16809   2.17734
 Alpha virt. eigenvalues --    2.19600   2.20242   2.20690   2.21621   2.23022
 Alpha virt. eigenvalues --    2.23917   2.25176   2.26794   2.29572   2.30745
 Alpha virt. eigenvalues --    2.32189   2.33890   2.37062   2.37298   2.38165
 Alpha virt. eigenvalues --    2.40109   2.41393   2.44512   2.47605   2.49704
 Alpha virt. eigenvalues --    2.50848   2.51999   2.58853   2.59124   2.60434
 Alpha virt. eigenvalues --    2.60613   2.61787   2.63226   2.64786   2.65870
 Alpha virt. eigenvalues --    2.66617   2.67236   2.68056   2.68665   2.69047
 Alpha virt. eigenvalues --    2.70706   2.71249   2.73192   2.75229   2.76113
 Alpha virt. eigenvalues --    2.76532   2.78870   2.79374   2.79832   2.81136
 Alpha virt. eigenvalues --    2.83180   2.83369   2.86396   2.86962   2.88922
 Alpha virt. eigenvalues --    2.89757   2.91869   2.96256   2.97126   2.98514
 Alpha virt. eigenvalues --    3.00848   3.01244   3.02612   3.03615   3.05235
 Alpha virt. eigenvalues --    3.06137   3.10975   3.11389   3.12631   3.13140
 Alpha virt. eigenvalues --    3.15473   3.17181   3.18068   3.20041   3.21621
 Alpha virt. eigenvalues --    3.22522   3.24093   3.25470   3.26511   3.27624
 Alpha virt. eigenvalues --    3.29717   3.32535   3.36089   3.38886   3.41808
 Alpha virt. eigenvalues --    3.41906   3.42905   3.43699   3.46470   3.47526
 Alpha virt. eigenvalues --    3.50290   3.65641   3.66121   3.67056   3.69414
 Alpha virt. eigenvalues --    3.80324   3.81357   3.82623   3.85654   3.92599
 Alpha virt. eigenvalues --    3.93444   3.94488   3.94781   3.95537   4.00010
 Alpha virt. eigenvalues --    4.03139   4.03312   4.03796   4.05373   4.06328
 Alpha virt. eigenvalues --    4.08837   4.09230   4.12895   4.15377   4.16497
 Alpha virt. eigenvalues --    4.19118   4.20214   4.23446   4.29081   4.34739
 Alpha virt. eigenvalues --    4.36456   4.49566   4.80341   4.82433   4.87989
 Alpha virt. eigenvalues --    4.93170   4.98266   5.15215   5.17245   5.24621
 Alpha virt. eigenvalues --    5.25931   5.28144   5.30173   5.45826   5.46812
 Alpha virt. eigenvalues --    5.57142   5.59072   5.64471   5.69335   5.81719
 Alpha virt. eigenvalues --    5.82457   5.84007   5.86652   6.09552   6.12542
 Alpha virt. eigenvalues --    7.61989   7.63555   7.65634   7.75613   7.79990
 Alpha virt. eigenvalues --   10.08567  10.12812  10.17509  10.29421  24.16745
 Alpha virt. eigenvalues --   24.20546  24.23429  24.24543  24.36770  24.38440
 Alpha virt. eigenvalues --   26.34139  26.37315  26.84007  32.91733  36.01880
 Alpha virt. eigenvalues --   36.10123  43.71792  43.75518  43.84230  50.45781
 Alpha virt. eigenvalues --   50.47432  50.50802  50.53788  50.59211  50.61806
 Alpha virt. eigenvalues --  185.45445 217.13736 982.24329
  Beta  occ. eigenvalues -- -325.38579-102.75319 -39.72909 -34.80370 -34.79964
  Beta  occ. eigenvalues --  -34.79402 -19.78827 -19.76510 -19.74388 -19.74037
  Beta  occ. eigenvalues --  -19.73380 -19.71224 -14.95478 -14.85752 -10.79652
  Beta  occ. eigenvalues --  -10.77047 -10.70858 -10.67227 -10.61868 -10.60262
  Beta  occ. eigenvalues --   -9.82998  -7.47918  -7.47761  -7.47756  -4.72218
  Beta  occ. eigenvalues --   -3.14700  -3.13890  -3.13297  -1.32501  -1.30233
  Beta  occ. eigenvalues --   -1.23418  -1.21520  -1.21196  -1.20938  -1.17139
  Beta  occ. eigenvalues --   -1.08471  -0.94725  -0.90301  -0.86937  -0.82103
  Beta  occ. eigenvalues --   -0.79879  -0.78073  -0.75566  -0.72306  -0.69550
  Beta  occ. eigenvalues --   -0.68146  -0.67749  -0.66865  -0.65643  -0.63508
  Beta  occ. eigenvalues --   -0.61991  -0.60626  -0.59936  -0.59011  -0.58267
  Beta  occ. eigenvalues --   -0.57853  -0.56994  -0.55191  -0.54397  -0.53310
  Beta  occ. eigenvalues --   -0.52836  -0.52146  -0.51604  -0.51076  -0.50714
  Beta  occ. eigenvalues --   -0.50270  -0.49967  -0.48561  -0.48392  -0.47176
  Beta  occ. eigenvalues --   -0.46309  -0.45663  -0.45273  -0.43667  -0.43054
  Beta  occ. eigenvalues --   -0.41531  -0.39464  -0.38346  -0.34746  -0.34734
  Beta virt. eigenvalues --   -0.04386  -0.01182  -0.00689   0.00193   0.00967
  Beta virt. eigenvalues --    0.01268   0.02160   0.02225   0.03106   0.03492
  Beta virt. eigenvalues --    0.04049   0.04501   0.05121   0.05156   0.05536
  Beta virt. eigenvalues --    0.05848   0.06464   0.07113   0.07530   0.07881
  Beta virt. eigenvalues --    0.08172   0.08218   0.08963   0.09188   0.09691
  Beta virt. eigenvalues --    0.09928   0.10404   0.11212   0.11255   0.11742
  Beta virt. eigenvalues --    0.12070   0.12427   0.13102   0.13178   0.13327
  Beta virt. eigenvalues --    0.13607   0.13870   0.14105   0.14275   0.14866
  Beta virt. eigenvalues --    0.15078   0.15565   0.15777   0.15911   0.16157
  Beta virt. eigenvalues --    0.16349   0.16795   0.17153   0.17484   0.17901
  Beta virt. eigenvalues --    0.18209   0.18609   0.18691   0.19251   0.19496
  Beta virt. eigenvalues --    0.19832   0.20128   0.20503   0.20721   0.21273
  Beta virt. eigenvalues --    0.21685   0.22084   0.22366   0.22567   0.23334
  Beta virt. eigenvalues --    0.23665   0.24071   0.24204   0.25000   0.25357
  Beta virt. eigenvalues --    0.26142   0.26317   0.27006   0.27061   0.27227
  Beta virt. eigenvalues --    0.27816   0.28180   0.28320   0.29170   0.29373
  Beta virt. eigenvalues --    0.29817   0.30089   0.30850   0.31137   0.31593
  Beta virt. eigenvalues --    0.31923   0.32573   0.32875   0.33031   0.33331
  Beta virt. eigenvalues --    0.33604   0.34677   0.35053   0.35675   0.36210
  Beta virt. eigenvalues --    0.36732   0.37227   0.37599   0.38196   0.38552
  Beta virt. eigenvalues --    0.39294   0.39315   0.40032   0.40470   0.41846
  Beta virt. eigenvalues --    0.41950   0.43063   0.43415   0.44090   0.44702
  Beta virt. eigenvalues --    0.45458   0.45903   0.46137   0.47109   0.48233
  Beta virt. eigenvalues --    0.48878   0.49172   0.49925   0.50337   0.50865
  Beta virt. eigenvalues --    0.51984   0.52704   0.53434   0.54099   0.54811
  Beta virt. eigenvalues --    0.55600   0.56702   0.57331   0.57464   0.58109
  Beta virt. eigenvalues --    0.59754   0.59872   0.60781   0.61799   0.62183
  Beta virt. eigenvalues --    0.62851   0.63701   0.64132   0.64885   0.65847
  Beta virt. eigenvalues --    0.67285   0.67964   0.69007   0.69130   0.69400
  Beta virt. eigenvalues --    0.69692   0.70979   0.72364   0.73155   0.73824
  Beta virt. eigenvalues --    0.74132   0.74723   0.75512   0.75865   0.76565
  Beta virt. eigenvalues --    0.77249   0.78823   0.79231   0.80300   0.81269
  Beta virt. eigenvalues --    0.82691   0.82753   0.84403   0.84830   0.86937
  Beta virt. eigenvalues --    0.87792   0.89876   0.92403   0.93898   0.94471
  Beta virt. eigenvalues --    0.95977   0.99139   0.99592   1.01431   1.01983
  Beta virt. eigenvalues --    1.02151   1.04580   1.05279   1.06151   1.07495
  Beta virt. eigenvalues --    1.09327   1.10367   1.12513   1.13489   1.14391
  Beta virt. eigenvalues --    1.14760   1.15244   1.15721   1.16940   1.17814
  Beta virt. eigenvalues --    1.18754   1.19335   1.21466   1.21662   1.22679
  Beta virt. eigenvalues --    1.25401   1.25758   1.25921   1.27214   1.27875
  Beta virt. eigenvalues --    1.28347   1.30738   1.31180   1.32476   1.33392
  Beta virt. eigenvalues --    1.35834   1.36596   1.37929   1.39741   1.40269
  Beta virt. eigenvalues --    1.41516   1.44344   1.45751   1.47018   1.47568
  Beta virt. eigenvalues --    1.49174   1.50004   1.51230   1.53084   1.54716
  Beta virt. eigenvalues --    1.55109   1.55565   1.56433   1.57371   1.58906
  Beta virt. eigenvalues --    1.59583   1.60984   1.62666   1.63679   1.64238
  Beta virt. eigenvalues --    1.65435   1.67934   1.68151   1.69406   1.70223
  Beta virt. eigenvalues --    1.70758   1.71424   1.72174   1.72973   1.73255
  Beta virt. eigenvalues --    1.74189   1.75295   1.76248   1.78505   1.79743
  Beta virt. eigenvalues --    1.80701   1.81384   1.82145   1.83319   1.85140
  Beta virt. eigenvalues --    1.85589   1.86776   1.86999   1.88209   1.88595
  Beta virt. eigenvalues --    1.90120   1.91575   1.92205   1.93745   1.94863
  Beta virt. eigenvalues --    1.96182   1.96929   1.99738   2.00863   2.02723
  Beta virt. eigenvalues --    2.03394   2.03854   2.06254   2.08135   2.09496
  Beta virt. eigenvalues --    2.09954   2.11438   2.13168   2.16112   2.17205
  Beta virt. eigenvalues --    2.17895   2.19698   2.20401   2.20832   2.22128
  Beta virt. eigenvalues --    2.23180   2.24109   2.25695   2.27112   2.29654
  Beta virt. eigenvalues --    2.31504   2.33319   2.34352   2.37302   2.37471
  Beta virt. eigenvalues --    2.38796   2.40714   2.41906   2.44664   2.47758
  Beta virt. eigenvalues --    2.49739   2.51116   2.52214   2.58883   2.59243
  Beta virt. eigenvalues --    2.60554   2.60745   2.61958   2.63304   2.64831
  Beta virt. eigenvalues --    2.65888   2.66678   2.67390   2.68147   2.68740
  Beta virt. eigenvalues --    2.69123   2.70731   2.71257   2.73285   2.75290
  Beta virt. eigenvalues --    2.76262   2.76655   2.78881   2.79394   2.79891
  Beta virt. eigenvalues --    2.81289   2.83244   2.83458   2.86433   2.87037
  Beta virt. eigenvalues --    2.89113   2.89785   2.91875   2.96339   2.97135
  Beta virt. eigenvalues --    2.98612   3.00889   3.01254   3.02641   3.03656
  Beta virt. eigenvalues --    3.05255   3.06144   3.11000   3.11392   3.12707
  Beta virt. eigenvalues --    3.13203   3.15540   3.17286   3.18074   3.20062
  Beta virt. eigenvalues --    3.21891   3.22934   3.24167   3.25551   3.26706
  Beta virt. eigenvalues --    3.27861   3.29831   3.32537   3.36165   3.38897
  Beta virt. eigenvalues --    3.41912   3.42046   3.42978   3.43802   3.46528
  Beta virt. eigenvalues --    3.47532   3.50318   3.65652   3.66139   3.67075
  Beta virt. eigenvalues --    3.69525   3.80389   3.81762   3.82800   3.85920
  Beta virt. eigenvalues --    3.92655   3.94458   3.94676   3.94833   3.95547
  Beta virt. eigenvalues --    4.00267   4.03955   4.04927   4.05409   4.06519
  Beta virt. eigenvalues --    4.08273   4.09611   4.11147   4.15292   4.17066
  Beta virt. eigenvalues --    4.18112   4.19254   4.21652   4.24465   4.30225
  Beta virt. eigenvalues --    4.35045   4.36719   4.49902   4.80341   4.82434
  Beta virt. eigenvalues --    4.88114   4.93172   4.98372   5.15220   5.17247
  Beta virt. eigenvalues --    5.24835   5.25999   5.28234   5.30382   5.45854
  Beta virt. eigenvalues --    5.46834   5.57145   5.59147   5.64705   5.69537
  Beta virt. eigenvalues --    5.81774   5.82493   5.84046   5.86741   6.09556
  Beta virt. eigenvalues --    6.12557   7.63327   7.65536   7.67580   7.82124
  Beta virt. eigenvalues --    7.86688  10.08660  10.16677  10.21068  10.31136
  Beta virt. eigenvalues --   24.16745  24.20543  24.23428  24.24543  24.36770
  Beta virt. eigenvalues --   24.38445  26.34170  26.37345  26.84153  32.94626
  Beta virt. eigenvalues --   36.01880  36.10301  43.74754  43.78219  43.85568
  Beta virt. eigenvalues --   50.45782  50.47439  50.50939  50.53923  50.59214
  Beta virt. eigenvalues --   50.61812 185.46466 217.13781 982.24521
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.875833  -0.710139   0.431874   0.373371   0.321687   0.172027
     2  C   -0.710139  12.926547  -0.067333   0.068340   0.145804  -5.260381
     3  H    0.431874  -0.067333   0.497730  -0.008440  -0.045174  -0.023800
     4  H    0.373371   0.068340  -0.008440   0.499193  -0.039336  -0.059117
     5  H    0.321687   0.145804  -0.045174  -0.039336   0.500345  -0.085082
     6  C    0.172027  -5.260381  -0.023800  -0.059117  -0.085082  10.348218
     7  O   -0.031140  -0.308510  -0.002842  -0.007336   0.013658   0.454439
     8  O    0.026362   0.122103   0.014306  -0.001370  -0.004637   0.024302
     9  H   -0.022945  -0.045743   0.000073   0.001916   0.000740   0.128243
    10  N    0.115467  -0.478005   0.031008  -0.027179  -0.027574   0.099787
    11  H   -0.091691   0.506143  -0.015172  -0.011401   0.013021  -0.080229
    12  H   -0.001601   0.009917  -0.000290   0.001791   0.000328   0.016294
    13  H    0.002677  -0.102024   0.000734   0.001304  -0.008115   0.097493
    14  H    0.017527  -0.012707  -0.000443  -0.001668   0.001583   0.005764
    15  C    0.000395   0.006720   0.000036   0.000063  -0.000527   0.003169
    16  C   -0.001690   0.033889  -0.000156   0.000215   0.000457   0.009751
    17  H   -0.000112  -0.000726   0.000011  -0.000014   0.000019  -0.000325
    18  H   -0.000021  -0.000118  -0.000008  -0.000002   0.000024  -0.000544
    19  H    0.000586   0.001786   0.000056   0.000061  -0.000163   0.002733
    20  C    0.000508   0.002469  -0.000079   0.000074   0.000064   0.009841
    21  N   -0.004930   0.011305   0.000601  -0.000196  -0.000638   0.035677
    22  H    0.000517   0.000174  -0.000139   0.000013   0.000287   0.000400
    23  O   -0.000007   0.000101   0.000001   0.000000  -0.000006   0.000154
    24  H   -0.000001   0.000253   0.000001   0.000002  -0.000009   0.000486
    25  O   -0.000047  -0.000412  -0.000011   0.000004  -0.000008   0.004116
    26  Cu   0.005912  -0.512475  -0.004082  -0.005171   0.007162  -0.076574
    27  Cl   0.002166   0.016880   0.000281   0.000328  -0.000075   0.113941
    28  O   -0.003307   0.040997   0.000280   0.000116  -0.000169   0.035320
    29  H    0.000141   0.023431   0.000056   0.000145  -0.000099   0.008843
    30  O    0.001659   0.013083   0.000142   0.000060  -0.000111   0.024187
    31  H    0.001078  -0.004013   0.000030   0.000049  -0.000211   0.002655
    32  H    0.001928  -0.001052   0.000078   0.000175  -0.000692   0.007050
    33  H   -0.008431  -0.015367  -0.000109  -0.000553   0.000465  -0.005878
    34  H   -0.003409   0.039344  -0.000140   0.000210   0.000737  -0.025306
    35  H   -0.001013  -0.050151   0.000943  -0.000318  -0.000404   0.024643
               7          8          9         10         11         12
     1  C   -0.031140   0.026362  -0.022945   0.115467  -0.091691  -0.001601
     2  C   -0.308510   0.122103  -0.045743  -0.478005   0.506143   0.009917
     3  H   -0.002842   0.014306   0.000073   0.031008  -0.015172  -0.000290
     4  H   -0.007336  -0.001370   0.001916  -0.027179  -0.011401   0.001791
     5  H    0.013658  -0.004637   0.000740  -0.027574   0.013021   0.000328
     6  C    0.454439   0.024302   0.128243   0.099787  -0.080229   0.016294
     7  O    8.130443  -0.099696   0.006052  -0.036720   0.013001  -0.005571
     8  O   -0.099696   7.880559   0.188967   0.018322   0.005747  -0.002944
     9  H    0.006052   0.188967   0.424430   0.000632  -0.006635   0.001163
    10  N   -0.036720   0.018322   0.000632   6.545150  -0.056748   0.319602
    11  H    0.013001   0.005747  -0.006635  -0.056748   0.399989  -0.004051
    12  H   -0.005571  -0.002944   0.001163   0.319602  -0.004051   0.308119
    13  H    0.005186  -0.003693   0.000100   0.337267  -0.000822  -0.017212
    14  H    0.005391   0.003200  -0.001105   0.319589  -0.001607  -0.005547
    15  C   -0.003419  -0.000967   0.000182  -0.000308   0.000025  -0.000030
    16  C    0.011500   0.003092   0.002039  -0.000178   0.000078  -0.000376
    17  H    0.000053   0.000000  -0.000009   0.000018   0.000010   0.000004
    18  H    0.000071   0.000038  -0.000029  -0.000009   0.000011   0.000001
    19  H   -0.000352   0.000113   0.000109   0.000019  -0.000048  -0.000003
    20  C   -0.002069   0.000244   0.000736   0.000160  -0.000442   0.000085
    21  N    0.013063  -0.002639   0.000322  -0.001966  -0.000354   0.000022
    22  H   -0.000481  -0.000026  -0.000009   0.000112   0.000081   0.000006
    23  O    0.000117  -0.000010  -0.000002   0.000000   0.000003  -0.000001
    24  H    0.000018   0.000000   0.000020  -0.000002  -0.000004  -0.000001
    25  O    0.003286   0.000163  -0.000009   0.000064  -0.000007   0.000045
    26  Cu   0.079273   0.040248  -0.019362   0.000162   0.000517  -0.000292
    27  Cl  -0.026163  -0.004357   0.000928   0.004385   0.002669   0.002602
    28  O   -0.014664  -0.002714  -0.000030  -0.000722  -0.000459   0.000124
    29  H   -0.001192   0.000015   0.001595  -0.000240  -0.000273  -0.000042
    30  O   -0.028617   0.000401   0.000300  -0.000923  -0.000174  -0.000052
    31  H   -0.001384  -0.000034   0.000142   0.001136  -0.000085   0.000324
    32  H   -0.001756   0.000169   0.000190   0.001522  -0.000371   0.000103
    33  H    0.001014  -0.005155   0.000094  -0.000886   0.000679   0.000119
    34  H   -0.000117   0.000279   0.000256  -0.003600   0.000431  -0.000722
    35  H    0.002836  -0.000491  -0.002203   0.002064   0.000637   0.000153
              13         14         15         16         17         18
     1  C    0.002677   0.017527   0.000395  -0.001690  -0.000112  -0.000021
     2  C   -0.102024  -0.012707   0.006720   0.033889  -0.000726  -0.000118
     3  H    0.000734  -0.000443   0.000036  -0.000156   0.000011  -0.000008
     4  H    0.001304  -0.001668   0.000063   0.000215  -0.000014  -0.000002
     5  H   -0.008115   0.001583  -0.000527   0.000457   0.000019   0.000024
     6  C    0.097493   0.005764   0.003169   0.009751  -0.000325  -0.000544
     7  O    0.005186   0.005391  -0.003419   0.011500   0.000053   0.000071
     8  O   -0.003693   0.003200  -0.000967   0.003092   0.000000   0.000038
     9  H    0.000100  -0.001105   0.000182   0.002039  -0.000009  -0.000029
    10  N    0.337267   0.319589  -0.000308  -0.000178   0.000018  -0.000009
    11  H   -0.000822  -0.001607   0.000025   0.000078   0.000010   0.000011
    12  H   -0.017212  -0.005547  -0.000030  -0.000376   0.000004   0.000001
    13  H    0.318661  -0.016120  -0.000097  -0.000483   0.000006  -0.000020
    14  H   -0.016120   0.324843   0.000001   0.000098   0.000000   0.000001
    15  C   -0.000097   0.000001   6.243355  -0.542441   0.297329   0.433678
    16  C   -0.000483   0.000098  -0.542441   8.112864   0.078830  -0.134906
    17  H    0.000006   0.000000   0.297329   0.078830   0.511994  -0.028299
    18  H   -0.000020   0.000001   0.433678  -0.134906  -0.028299   0.541130
    19  H    0.000025  -0.000002   0.406130  -0.042477  -0.038059  -0.032793
    20  C    0.000181  -0.000043  -0.215015  -0.895534  -0.037389   0.034396
    21  N    0.000328   0.000331  -0.075627  -0.397604   0.002947   0.033360
    22  H   -0.000075   0.000004  -0.009388   0.476183   0.001406  -0.011484
    23  O   -0.000005   0.000000   0.006130  -0.024134  -0.002654   0.001680
    24  H    0.000006   0.000000   0.014689   0.017990  -0.005643  -0.000355
    25  O    0.000008  -0.000008   0.024564  -0.045934   0.001530  -0.002522
    26  Cu   0.007712  -0.000695   0.047858  -0.610370   0.005702   0.009565
    27  Cl  -0.002585  -0.000050   0.013509  -0.052469  -0.000017   0.000128
    28  O   -0.000150  -0.000010  -0.007683   0.052530  -0.000811  -0.000085
    29  H   -0.000171  -0.000007   0.006420   0.017940  -0.000169  -0.000369
    30  O   -0.000500   0.000105  -0.005569   0.067827  -0.000894  -0.000318
    31  H    0.001134  -0.000050  -0.000618  -0.006152   0.000213  -0.000044
    32  H    0.000806  -0.000063  -0.006687   0.009263  -0.003675  -0.002709
    33  H    0.000582  -0.000201   0.016493  -0.015905   0.006552  -0.003813
    34  H   -0.004615   0.000469   0.000657  -0.000048  -0.000075   0.000091
    35  H    0.000903  -0.000093  -0.004888   0.003557   0.000507  -0.000094
              19         20         21         22         23         24
     1  C    0.000586   0.000508  -0.004930   0.000517  -0.000007  -0.000001
     2  C    0.001786   0.002469   0.011305   0.000174   0.000101   0.000253
     3  H    0.000056  -0.000079   0.000601  -0.000139   0.000001   0.000001
     4  H    0.000061   0.000074  -0.000196   0.000013   0.000000   0.000002
     5  H   -0.000163   0.000064  -0.000638   0.000287  -0.000006  -0.000009
     6  C    0.002733   0.009841   0.035677   0.000400   0.000154   0.000486
     7  O   -0.000352  -0.002069   0.013063  -0.000481   0.000117   0.000018
     8  O    0.000113   0.000244  -0.002639  -0.000026  -0.000010   0.000000
     9  H    0.000109   0.000736   0.000322  -0.000009  -0.000002   0.000020
    10  N    0.000019   0.000160  -0.001966   0.000112   0.000000  -0.000002
    11  H   -0.000048  -0.000442  -0.000354   0.000081   0.000003  -0.000004
    12  H   -0.000003   0.000085   0.000022   0.000006  -0.000001  -0.000001
    13  H    0.000025   0.000181   0.000328  -0.000075  -0.000005   0.000006
    14  H   -0.000002  -0.000043   0.000331   0.000004   0.000000   0.000000
    15  C    0.406130  -0.215015  -0.075627  -0.009388   0.006130   0.014689
    16  C   -0.042477  -0.895534  -0.397604   0.476183  -0.024134   0.017990
    17  H   -0.038059  -0.037389   0.002947   0.001406  -0.002654  -0.005643
    18  H   -0.032793   0.034396   0.033360  -0.011484   0.001680  -0.000355
    19  H    0.528618   0.008113  -0.024966  -0.001407  -0.000906   0.005724
    20  C    0.008113   6.469022   0.168621  -0.083307   0.233363  -0.009718
    21  N   -0.024966   0.168621   7.165500  -0.068479  -0.005995   0.007585
    22  H   -0.001407  -0.083307  -0.068479   0.394179  -0.008006  -0.007138
    23  O   -0.000906   0.233363  -0.005995  -0.008006   7.791649   0.236621
    24  H    0.005724  -0.009718   0.007585  -0.007138   0.236621   0.440352
    25  O   -0.001392   0.329513   0.020502  -0.001455  -0.075815   0.006650
    26  Cu  -0.000542  -0.270117  -0.542410   0.003551   0.003470  -0.023731
    27  Cl   0.001217   0.029064  -0.051969   0.002551   0.000388   0.000596
    28  O    0.000112   0.024558   0.000166   0.001465  -0.001251   0.000296
    29  H    0.000557   0.005812   0.010351  -0.000556   0.000269   0.000807
    30  O    0.000881   0.007099  -0.034243   0.000132  -0.000151   0.000491
    31  H    0.000082   0.002040   0.002447   0.000270  -0.000131   0.000046
    32  H    0.002136   0.028182   0.338716   0.003597  -0.004686   0.003025
    33  H   -0.007451  -0.020093   0.368733  -0.003350   0.001440  -0.000164
    34  H    0.000014   0.003510   0.007431  -0.000100   0.000252  -0.000013
    35  H   -0.000254  -0.008469   0.004685   0.000803  -0.000163  -0.000067
              25         26         27         28         29         30
     1  C   -0.000047   0.005912   0.002166  -0.003307   0.000141   0.001659
     2  C   -0.000412  -0.512475   0.016880   0.040997   0.023431   0.013083
     3  H   -0.000011  -0.004082   0.000281   0.000280   0.000056   0.000142
     4  H    0.000004  -0.005171   0.000328   0.000116   0.000145   0.000060
     5  H   -0.000008   0.007162  -0.000075  -0.000169  -0.000099  -0.000111
     6  C    0.004116  -0.076574   0.113941   0.035320   0.008843   0.024187
     7  O    0.003286   0.079273  -0.026163  -0.014664  -0.001192  -0.028617
     8  O    0.000163   0.040248  -0.004357  -0.002714   0.000015   0.000401
     9  H   -0.000009  -0.019362   0.000928  -0.000030   0.001595   0.000300
    10  N    0.000064   0.000162   0.004385  -0.000722  -0.000240  -0.000923
    11  H   -0.000007   0.000517   0.002669  -0.000459  -0.000273  -0.000174
    12  H    0.000045  -0.000292   0.002602   0.000124  -0.000042  -0.000052
    13  H    0.000008   0.007712  -0.002585  -0.000150  -0.000171  -0.000500
    14  H   -0.000008  -0.000695  -0.000050  -0.000010  -0.000007   0.000105
    15  C    0.024564   0.047858   0.013509  -0.007683   0.006420  -0.005569
    16  C   -0.045934  -0.610370  -0.052469   0.052530   0.017940   0.067827
    17  H    0.001530   0.005702  -0.000017  -0.000811  -0.000169  -0.000894
    18  H   -0.002522   0.009565   0.000128  -0.000085  -0.000369  -0.000318
    19  H   -0.001392  -0.000542   0.001217   0.000112   0.000557   0.000881
    20  C    0.329513  -0.270117   0.029064   0.024558   0.005812   0.007099
    21  N    0.020502  -0.542410  -0.051969   0.000166   0.010351  -0.034243
    22  H   -0.001455   0.003551   0.002551   0.001465  -0.000556   0.000132
    23  O   -0.075815   0.003470   0.000388  -0.001251   0.000269  -0.000151
    24  H    0.006650  -0.023731   0.000596   0.000296   0.000807   0.000491
    25  O    7.979518   0.112388  -0.030008   0.000698  -0.003400  -0.005033
    26  Cu   0.112388  31.051844  -0.477354  -0.071549  -0.086108   0.012908
    27  Cl  -0.030008  -0.477354  18.185107  -0.036340   0.037708  -0.038875
    28  O    0.000698  -0.071549  -0.036340   7.741523   0.327585   0.019740
    29  H   -0.003400  -0.086108   0.037708   0.327585   0.376367   0.003198
    30  O   -0.005033   0.012908  -0.038875   0.019740   0.003198   7.682961
    31  H   -0.004337   0.006743   0.025836   0.000594  -0.000846   0.320864
    32  H   -0.008655  -0.046317  -0.005234   0.005990   0.001650   0.004645
    33  H    0.002009   0.020079  -0.015024   0.004952  -0.001622  -0.004211
    34  H    0.001266  -0.030615   0.007504   0.001979   0.000805   0.335747
    35  H    0.001240   0.013750   0.008038   0.318753  -0.033985  -0.000004
              31         32         33         34         35
     1  C    0.001078   0.001928  -0.008431  -0.003409  -0.001013
     2  C   -0.004013  -0.001052  -0.015367   0.039344  -0.050151
     3  H    0.000030   0.000078  -0.000109  -0.000140   0.000943
     4  H    0.000049   0.000175  -0.000553   0.000210  -0.000318
     5  H   -0.000211  -0.000692   0.000465   0.000737  -0.000404
     6  C    0.002655   0.007050  -0.005878  -0.025306   0.024643
     7  O   -0.001384  -0.001756   0.001014  -0.000117   0.002836
     8  O   -0.000034   0.000169  -0.005155   0.000279  -0.000491
     9  H    0.000142   0.000190   0.000094   0.000256  -0.002203
    10  N    0.001136   0.001522  -0.000886  -0.003600   0.002064
    11  H   -0.000085  -0.000371   0.000679   0.000431   0.000637
    12  H    0.000324   0.000103   0.000119  -0.000722   0.000153
    13  H    0.001134   0.000806   0.000582  -0.004615   0.000903
    14  H   -0.000050  -0.000063  -0.000201   0.000469  -0.000093
    15  C   -0.000618  -0.006687   0.016493   0.000657  -0.004888
    16  C   -0.006152   0.009263  -0.015905  -0.000048   0.003557
    17  H    0.000213  -0.003675   0.006552  -0.000075   0.000507
    18  H   -0.000044  -0.002709  -0.003813   0.000091  -0.000094
    19  H    0.000082   0.002136  -0.007451   0.000014  -0.000254
    20  C    0.002040   0.028182  -0.020093   0.003510  -0.008469
    21  N    0.002447   0.338716   0.368733   0.007431   0.004685
    22  H    0.000270   0.003597  -0.003350  -0.000100   0.000803
    23  O   -0.000131  -0.004686   0.001440   0.000252  -0.000163
    24  H    0.000046   0.003025  -0.000164  -0.000013  -0.000067
    25  O   -0.004337  -0.008655   0.002009   0.001266   0.001240
    26  Cu   0.006743  -0.046317   0.020079  -0.030615   0.013750
    27  Cl   0.025836  -0.005234  -0.015024   0.007504   0.008038
    28  O    0.000594   0.005990   0.004952   0.001979   0.318753
    29  H   -0.000846   0.001650  -0.001622   0.000805  -0.033985
    30  O    0.320864   0.004645  -0.004211   0.335747  -0.000004
    31  H    0.355384   0.000127   0.000743  -0.031333   0.000319
    32  H    0.000127   0.365496  -0.023527  -0.006131  -0.000985
    33  H    0.000743  -0.023527   0.366507  -0.000433  -0.002524
    34  H   -0.031333  -0.006131  -0.000433   0.362679  -0.001219
    35  H    0.000319  -0.000985  -0.002524  -0.001219   0.344416
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.001245   0.002241  -0.000081   0.000152  -0.000069  -0.001196
     2  C    0.002241  -0.035718   0.000305  -0.001673   0.001061   0.029900
     3  H   -0.000081   0.000305  -0.000089  -0.000063   0.000042  -0.000036
     4  H    0.000152  -0.001673  -0.000063  -0.000339   0.000143   0.001835
     5  H   -0.000069   0.001061   0.000042   0.000143  -0.000099  -0.000907
     6  C   -0.001196   0.029900  -0.000036   0.001835  -0.000907  -0.034313
     7  O    0.000378   0.000537   0.000039   0.000089  -0.000093   0.001182
     8  O   -0.000252  -0.000608  -0.000020  -0.000038   0.000014   0.001187
     9  H   -0.000082  -0.000963  -0.000008  -0.000061   0.000030   0.000970
    10  N   -0.000773   0.002898  -0.000121  -0.000223   0.000072  -0.000934
    11  H    0.000116  -0.001884  -0.000008  -0.000058   0.000036   0.001482
    12  H   -0.000024   0.000029  -0.000015  -0.000038   0.000017  -0.000012
    13  H    0.000199  -0.000120   0.000007   0.000051  -0.000028  -0.000023
    14  H    0.000030  -0.000121   0.000017   0.000045  -0.000018  -0.000102
    15  C   -0.000006  -0.000043  -0.000008   0.000000   0.000013  -0.000910
    16  C    0.000032   0.000035   0.000014  -0.000005  -0.000015   0.002007
    17  H   -0.000004   0.000001  -0.000001   0.000000   0.000001  -0.000066
    18  H    0.000004  -0.000001   0.000000   0.000000  -0.000001   0.000050
    19  H   -0.000020  -0.000022  -0.000002  -0.000002   0.000008  -0.000111
    20  C    0.000053   0.000297   0.000010   0.000008  -0.000018   0.001329
    21  N    0.000537   0.000252   0.000050   0.000047  -0.000066   0.002957
    22  H   -0.000018  -0.000027  -0.000002  -0.000002   0.000003  -0.000143
    23  O    0.000000  -0.000001   0.000000   0.000000   0.000000  -0.000017
    24  H   -0.000001   0.000001   0.000000   0.000000   0.000000  -0.000019
    25  O    0.000000  -0.000032   0.000000   0.000000   0.000000   0.000126
    26  Cu   0.000335   0.003090   0.000017   0.000147  -0.000157  -0.001539
    27  Cl  -0.000144  -0.000423  -0.000018  -0.000002   0.000035  -0.007461
    28  O   -0.000166   0.000400  -0.000010  -0.000015   0.000008   0.001484
    29  H   -0.000026  -0.000231  -0.000005  -0.000006   0.000007  -0.000547
    30  O   -0.000124  -0.000181  -0.000007  -0.000022   0.000022   0.000360
    31  H   -0.000012  -0.000057  -0.000001  -0.000003   0.000004  -0.000285
    32  H    0.000024  -0.000012   0.000006   0.000002  -0.000006   0.000358
    33  H    0.000016   0.000275   0.000000   0.000011  -0.000035   0.000322
    34  H   -0.000016  -0.000001   0.000002   0.000000   0.000000  -0.000039
    35  H    0.000067   0.000252  -0.000016   0.000017   0.000001  -0.001284
               7          8          9         10         11         12
     1  C    0.000378  -0.000252  -0.000082  -0.000773   0.000116  -0.000024
     2  C    0.000537  -0.000608  -0.000963   0.002898  -0.001884   0.000029
     3  H    0.000039  -0.000020  -0.000008  -0.000121  -0.000008  -0.000015
     4  H    0.000089  -0.000038  -0.000061  -0.000223  -0.000058  -0.000038
     5  H   -0.000093   0.000014   0.000030   0.000072   0.000036   0.000017
     6  C    0.001182   0.001187   0.000970  -0.000934   0.001482  -0.000012
     7  O   -0.002490   0.000373   0.000162   0.000230   0.000050   0.000024
     8  O    0.000373  -0.000387  -0.000080  -0.000062   0.000072  -0.000016
     9  H    0.000162  -0.000080  -0.000158  -0.000057  -0.000065  -0.000014
    10  N    0.000230  -0.000062  -0.000057  -0.001699   0.000086  -0.000166
    11  H    0.000050   0.000072  -0.000065   0.000086  -0.000020  -0.000027
    12  H    0.000024  -0.000016  -0.000014  -0.000166  -0.000027  -0.000013
    13  H   -0.000071   0.000002   0.000023   0.000242  -0.000017   0.000050
    14  H   -0.000014  -0.000001   0.000001   0.000268   0.000002   0.000021
    15  C   -0.000204   0.000057  -0.000004   0.000003   0.000008  -0.000004
    16  C    0.000537  -0.000183   0.000017  -0.000036  -0.000059   0.000005
    17  H   -0.000001   0.000003  -0.000001   0.000000   0.000001  -0.000001
    18  H   -0.000001  -0.000002   0.000001   0.000000   0.000000   0.000000
    19  H    0.000007   0.000007  -0.000004  -0.000001   0.000001  -0.000001
    20  C   -0.000057  -0.000036   0.000020   0.000008   0.000006   0.000011
    21  N   -0.002278  -0.000037   0.000116   0.000120  -0.000022   0.000057
    22  H    0.000007   0.000014  -0.000008  -0.000001   0.000003  -0.000001
    23  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H   -0.000001   0.000001   0.000000   0.000000   0.000000   0.000000
    25  O   -0.000078   0.000008   0.000001  -0.000001  -0.000002   0.000000
    26  Cu   0.000203  -0.000638   0.000212  -0.000082   0.000116   0.000337
    27  Cl  -0.001024   0.001027  -0.000071   0.000301   0.000245  -0.000183
    28  O    0.001781  -0.000461  -0.000075  -0.000061  -0.000064  -0.000009
    29  H    0.000009   0.000094  -0.000035  -0.000007  -0.000002  -0.000007
    30  O    0.001742  -0.000176  -0.000012  -0.000106  -0.000050  -0.000036
    31  H   -0.000027   0.000013  -0.000005   0.000006   0.000004  -0.000012
    32  H    0.000013  -0.000011   0.000002   0.000010  -0.000005   0.000005
    33  H    0.000215  -0.000055   0.000014  -0.000017   0.000016   0.000006
    34  H   -0.000183   0.000040  -0.000006   0.000050   0.000016  -0.000004
    35  H   -0.000445   0.000231   0.000067   0.000015   0.000071  -0.000008
              13         14         15         16         17         18
     1  C    0.000199   0.000030  -0.000006   0.000032  -0.000004   0.000004
     2  C   -0.000120  -0.000121  -0.000043   0.000035   0.000001  -0.000001
     3  H    0.000007   0.000017  -0.000008   0.000014  -0.000001   0.000000
     4  H    0.000051   0.000045   0.000000  -0.000005   0.000000   0.000000
     5  H   -0.000028  -0.000018   0.000013  -0.000015   0.000001  -0.000001
     6  C   -0.000023  -0.000102  -0.000910   0.002007  -0.000066   0.000050
     7  O   -0.000071  -0.000014  -0.000204   0.000537  -0.000001  -0.000001
     8  O    0.000002  -0.000001   0.000057  -0.000183   0.000003  -0.000002
     9  H    0.000023   0.000001  -0.000004   0.000017  -0.000001   0.000001
    10  N    0.000242   0.000268   0.000003  -0.000036   0.000000   0.000000
    11  H   -0.000017   0.000002   0.000008  -0.000059   0.000001   0.000000
    12  H    0.000050   0.000021  -0.000004   0.000005  -0.000001   0.000000
    13  H   -0.000089  -0.000038   0.000001   0.000004   0.000001   0.000000
    14  H   -0.000038  -0.000050   0.000000  -0.000001   0.000000   0.000000
    15  C    0.000001   0.000000   0.009943  -0.014143   0.000325  -0.001252
    16  C    0.000004  -0.000001  -0.014143   0.021953  -0.000909   0.001681
    17  H    0.000001   0.000000   0.000325  -0.000909  -0.000079  -0.000045
    18  H    0.000000   0.000000  -0.001252   0.001681  -0.000045   0.000945
    19  H    0.000001   0.000000   0.000668  -0.001183   0.000053  -0.000011
    20  C   -0.000017  -0.000001   0.003593   0.002720   0.000478  -0.000425
    21  N   -0.000131  -0.000007   0.004904  -0.017340   0.000498  -0.000718
    22  H    0.000002   0.000000  -0.000059   0.000131  -0.000034   0.000138
    23  O    0.000000   0.000000  -0.000875   0.000298  -0.000059   0.000027
    24  H    0.000000   0.000000   0.000432  -0.000813   0.000019  -0.000046
    25  O    0.000001   0.000000  -0.001085   0.002467  -0.000052   0.000053
    26  Cu  -0.000156  -0.000053   0.003669  -0.013732  -0.000085   0.000273
    27  Cl  -0.000020   0.000023   0.001533  -0.009964   0.000045  -0.000009
    28  O    0.000032  -0.000001  -0.002390   0.010608  -0.000080   0.000090
    29  H    0.000005   0.000001  -0.000101  -0.000626  -0.000007   0.000015
    30  O    0.000115   0.000003  -0.001983   0.007348  -0.000133   0.000047
    31  H    0.000009   0.000002   0.000085  -0.000390   0.000002   0.000001
    32  H   -0.000009  -0.000001  -0.000202   0.001850  -0.000029   0.000004
    33  H   -0.000001  -0.000002  -0.000989   0.002769  -0.000024   0.000055
    34  H   -0.000020   0.000000   0.000202  -0.000678   0.000011  -0.000002
    35  H   -0.000021   0.000002   0.000535  -0.002438   0.000018  -0.000028
              19         20         21         22         23         24
     1  C   -0.000020   0.000053   0.000537  -0.000018   0.000000  -0.000001
     2  C   -0.000022   0.000297   0.000252  -0.000027  -0.000001   0.000001
     3  H   -0.000002   0.000010   0.000050  -0.000002   0.000000   0.000000
     4  H   -0.000002   0.000008   0.000047  -0.000002   0.000000   0.000000
     5  H    0.000008  -0.000018  -0.000066   0.000003   0.000000   0.000000
     6  C   -0.000111   0.001329   0.002957  -0.000143  -0.000017  -0.000019
     7  O    0.000007  -0.000057  -0.002278   0.000007   0.000000  -0.000001
     8  O    0.000007  -0.000036  -0.000037   0.000014   0.000000   0.000001
     9  H   -0.000004   0.000020   0.000116  -0.000008   0.000000   0.000000
    10  N   -0.000001   0.000008   0.000120  -0.000001   0.000000   0.000000
    11  H    0.000001   0.000006  -0.000022   0.000003   0.000000   0.000000
    12  H   -0.000001   0.000011   0.000057  -0.000001   0.000000   0.000000
    13  H    0.000001  -0.000017  -0.000131   0.000002   0.000000   0.000000
    14  H    0.000000  -0.000001  -0.000007   0.000000   0.000000   0.000000
    15  C    0.000668   0.003593   0.004904  -0.000059  -0.000875   0.000432
    16  C   -0.001183   0.002720  -0.017340   0.000131   0.000298  -0.000813
    17  H    0.000053   0.000478   0.000498  -0.000034  -0.000059   0.000019
    18  H   -0.000011  -0.000425  -0.000718   0.000138   0.000027  -0.000046
    19  H    0.000022   0.000501   0.000505  -0.000050  -0.000024   0.000004
    20  C    0.000501  -0.010151  -0.006989   0.000574   0.001396   0.000203
    21  N    0.000505  -0.006989   0.101987   0.001452  -0.000140   0.000359
    22  H   -0.000050   0.000574   0.001452  -0.000248  -0.000002  -0.000027
    23  O   -0.000024   0.001396  -0.000140  -0.000002  -0.000175   0.000027
    24  H    0.000004   0.000203   0.000359  -0.000027   0.000027   0.000002
    25  O   -0.000013   0.000475  -0.002000  -0.000063  -0.000013  -0.000062
    26  Cu  -0.000233   0.003246   0.003893  -0.001138  -0.000385  -0.000066
    27  Cl   0.000049   0.007102   0.014300   0.000067  -0.000237   0.000080
    28  O   -0.000129  -0.000749  -0.014863  -0.000367   0.000099  -0.000073
    29  H   -0.000015   0.000789   0.000990  -0.000031  -0.000020  -0.000006
    30  O   -0.000111  -0.001041  -0.010253  -0.000103   0.000046  -0.000041
    31  H   -0.000001   0.000275   0.000695  -0.000007  -0.000010   0.000002
    32  H    0.000020  -0.000816  -0.001792  -0.000024   0.000045   0.000003
    33  H   -0.000121  -0.000580  -0.002211  -0.000111   0.000024  -0.000015
    34  H    0.000016   0.000150   0.000450   0.000006  -0.000006   0.000004
    35  H    0.000044   0.000394   0.001995   0.000114  -0.000025   0.000020
              25         26         27         28         29         30
     1  C    0.000000   0.000335  -0.000144  -0.000166  -0.000026  -0.000124
     2  C   -0.000032   0.003090  -0.000423   0.000400  -0.000231  -0.000181
     3  H    0.000000   0.000017  -0.000018  -0.000010  -0.000005  -0.000007
     4  H    0.000000   0.000147  -0.000002  -0.000015  -0.000006  -0.000022
     5  H    0.000000  -0.000157   0.000035   0.000008   0.000007   0.000022
     6  C    0.000126  -0.001539  -0.007461   0.001484  -0.000547   0.000360
     7  O   -0.000078   0.000203  -0.001024   0.001781   0.000009   0.001742
     8  O    0.000008  -0.000638   0.001027  -0.000461   0.000094  -0.000176
     9  H    0.000001   0.000212  -0.000071  -0.000075  -0.000035  -0.000012
    10  N   -0.000001  -0.000082   0.000301  -0.000061  -0.000007  -0.000106
    11  H   -0.000002   0.000116   0.000245  -0.000064  -0.000002  -0.000050
    12  H    0.000000   0.000337  -0.000183  -0.000009  -0.000007  -0.000036
    13  H    0.000001  -0.000156  -0.000020   0.000032   0.000005   0.000115
    14  H    0.000000  -0.000053   0.000023  -0.000001   0.000001   0.000003
    15  C   -0.001085   0.003669   0.001533  -0.002390  -0.000101  -0.001983
    16  C    0.002467  -0.013732  -0.009964   0.010608  -0.000626   0.007348
    17  H   -0.000052  -0.000085   0.000045  -0.000080  -0.000007  -0.000133
    18  H    0.000053   0.000273  -0.000009   0.000090   0.000015   0.000047
    19  H   -0.000013  -0.000233   0.000049  -0.000129  -0.000015  -0.000111
    20  C    0.000475   0.003246   0.007102  -0.000749   0.000789  -0.001041
    21  N   -0.002000   0.003893   0.014300  -0.014863   0.000990  -0.010253
    22  H   -0.000063  -0.001138   0.000067  -0.000367  -0.000031  -0.000103
    23  O   -0.000013  -0.000385  -0.000237   0.000099  -0.000020   0.000046
    24  H   -0.000062  -0.000066   0.000080  -0.000073  -0.000006  -0.000041
    25  O    0.000873   0.000439  -0.003509   0.001702  -0.000113   0.001759
    26  Cu   0.000439   0.891756  -0.029923  -0.029443   0.001015  -0.028200
    27  Cl  -0.003509  -0.029923   0.150144  -0.026423   0.001004  -0.026852
    28  O    0.001702  -0.029443  -0.026423   0.088953  -0.002738   0.004015
    29  H   -0.000113   0.001015   0.001004  -0.002738  -0.001087  -0.000116
    30  O    0.001759  -0.028200  -0.026852   0.004015  -0.000116   0.084395
    31  H   -0.000102   0.001021   0.001694  -0.000205  -0.000001  -0.002992
    32  H    0.000082  -0.001433  -0.000036   0.000192   0.000027   0.000795
    33  H   -0.000029  -0.001455  -0.000229   0.000747   0.000025   0.000411
    34  H   -0.000060   0.001194   0.003025  -0.000281   0.000010  -0.004213
    35  H   -0.000105   0.002667   0.004534  -0.006742   0.000888  -0.000684
              31         32         33         34         35
     1  C   -0.000012   0.000024   0.000016  -0.000016   0.000067
     2  C   -0.000057  -0.000012   0.000275  -0.000001   0.000252
     3  H   -0.000001   0.000006   0.000000   0.000002  -0.000016
     4  H   -0.000003   0.000002   0.000011   0.000000   0.000017
     5  H    0.000004  -0.000006  -0.000035   0.000000   0.000001
     6  C   -0.000285   0.000358   0.000322  -0.000039  -0.001284
     7  O   -0.000027   0.000013   0.000215  -0.000183  -0.000445
     8  O    0.000013  -0.000011  -0.000055   0.000040   0.000231
     9  H   -0.000005   0.000002   0.000014  -0.000006   0.000067
    10  N    0.000006   0.000010  -0.000017   0.000050   0.000015
    11  H    0.000004  -0.000005   0.000016   0.000016   0.000071
    12  H   -0.000012   0.000005   0.000006  -0.000004  -0.000008
    13  H    0.000009  -0.000009  -0.000001  -0.000020  -0.000021
    14  H    0.000002  -0.000001  -0.000002   0.000000   0.000002
    15  C    0.000085  -0.000202  -0.000989   0.000202   0.000535
    16  C   -0.000390   0.001850   0.002769  -0.000678  -0.002438
    17  H    0.000002  -0.000029  -0.000024   0.000011   0.000018
    18  H    0.000001   0.000004   0.000055  -0.000002  -0.000028
    19  H   -0.000001   0.000020  -0.000121   0.000016   0.000044
    20  C    0.000275  -0.000816  -0.000580   0.000150   0.000394
    21  N    0.000695  -0.001792  -0.002211   0.000450   0.001995
    22  H   -0.000007  -0.000024  -0.000111   0.000006   0.000114
    23  O   -0.000010   0.000045   0.000024  -0.000006  -0.000025
    24  H    0.000002   0.000003  -0.000015   0.000004   0.000020
    25  O   -0.000102   0.000082  -0.000029  -0.000060  -0.000105
    26  Cu   0.001021  -0.001433  -0.001455   0.001194   0.002667
    27  Cl   0.001694  -0.000036  -0.000229   0.003025   0.004534
    28  O   -0.000205   0.000192   0.000747  -0.000281  -0.006742
    29  H   -0.000001   0.000027   0.000025   0.000010   0.000888
    30  O   -0.002992   0.000795   0.000411  -0.004213  -0.000684
    31  H   -0.000471  -0.000003   0.000015   0.000739   0.000048
    32  H   -0.000003  -0.002384   0.000163  -0.000050  -0.000020
    33  H    0.000015   0.000163  -0.001603  -0.000045  -0.000160
    34  H    0.000739  -0.000050  -0.000045   0.001182   0.000101
    35  H    0.000048  -0.000020  -0.000160   0.000101   0.002428
 Mulliken charges and spin densities:
               1          2
     1  C   -0.471232  -0.000076
     2  C   -0.400131  -0.000542
     3  H    0.189978   0.000000
     4  H    0.214670  -0.000004
     5  H    0.206650   0.000004
     6  C   -0.012295  -0.004393
     7  O   -0.167371   0.000610
     8  O   -0.199895   0.000079
     9  H    0.338851  -0.000074
    10  N   -0.161407  -0.000035
    11  H    0.327530   0.000048
    12  H    0.377935  -0.000029
    13  H    0.381573  -0.000015
    14  H    0.361514   0.000006
    15  C   -0.648139   0.001712
    16  C   -0.127248  -0.008039
    17  H    0.211738  -0.000155
    18  H    0.164368   0.000844
    19  H    0.191742  -0.000149
    20  C    0.184618   0.002759
    21  N    0.019323   0.077317
    22  H    0.309668   0.000043
    23  O   -0.151715  -0.000027
    24  H    0.311188  -0.000011
    25  O   -0.308514   0.000666
    26  Cu   0.348920   0.804911
    27  Cl  -0.715306   0.078679
    28  O   -0.437834   0.024769
    29  H    0.305382  -0.000847
    30  O   -0.376756   0.023622
    31  H    0.326981   0.000029
    32  H    0.337691  -0.003232
    33  H    0.344233  -0.002595
    34  H    0.344215   0.001593
    35  H    0.379077   0.002532
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.140066  -0.000077
     2  C   -0.072601  -0.000495
     6  C   -0.012295  -0.004393
     7  O   -0.167371   0.000610
     8  O    0.138955   0.000005
    10  N    0.959615  -0.000073
    15  C   -0.080292   0.002252
    16  C    0.182419  -0.007996
    20  C    0.184618   0.002759
    21  N    0.701247   0.071490
    23  O    0.159473  -0.000038
    25  O   -0.308514   0.000666
    26  Cu   0.348920   0.804911
    27  Cl  -0.715306   0.078679
    28  O    0.246625   0.026454
    30  O    0.294440   0.025244
 APT charges:
               1
     1  C    0.007900
     2  C    0.271416
     3  H    0.047133
     4  H    0.028658
     5  H    0.030476
     6  C    1.539084
     7  O   -1.139496
     8  O   -0.974143
     9  H    0.452326
    10  N   -0.391252
    11  H    0.047072
    12  H    0.313569
    13  H    0.331584
    14  H    0.320586
    15  C    0.011910
    16  C    0.274079
    17  H    0.008940
    18  H   -0.004972
    19  H    0.020368
    20  C    1.566050
    21  N   -0.673568
    22  H    0.034206
    23  O   -0.973228
    24  H    0.443049
    25  O   -1.151978
    26  Cu   1.911676
    27  Cl  -0.888623
    28  O   -0.836680
    29  H    0.408043
    30  O   -0.818724
    31  H    0.411157
    32  H    0.239771
    33  H    0.246808
    34  H    0.416518
    35  H    0.470285
 Sum of APT charges =   2.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.114167
     2  C    0.318487
     6  C    1.539084
     7  O   -1.139496
     8  O   -0.521816
    10  N    0.574486
    15  C    0.036246
    16  C    0.308285
    20  C    1.566050
    21  N   -0.186989
    23  O   -0.530178
    25  O   -1.151978
    26  Cu   1.911676
    27  Cl  -0.888623
    28  O    0.041648
    30  O    0.008952
 Electronic spatial extent (au):  <R**2>=           5750.7987
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             22.5913    Y=            -14.2030    Z=             -3.5073  Tot=             26.9146
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             31.4965   YY=           -102.4894   ZZ=            -70.6820
   XY=             16.3395   XZ=            -12.7768   YZ=             -8.0964
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             78.7215   YY=            -55.2644   ZZ=            -23.4570
   XY=             16.3395   XZ=            -12.7768   YZ=             -8.0964
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            469.8235  YYY=            -85.5219  ZZZ=             -3.8405  XYY=             -8.2696
  XXY=           -121.9408  XXZ=            -54.7553  XZZ=             64.7042  YZZ=             16.0873
  YYZ=            -19.2613  XYZ=            -13.0032
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1901.3063 YYYY=          -1716.0402 ZZZZ=           -462.9174 XXXY=            226.0834
 XXXZ=           -390.9683 YYYX=             58.3913 YYYZ=            -62.1455 ZZZX=            -24.9966
 ZZZY=            -49.7418 XXYY=           -795.9054 XXZZ=           -607.3225 YYZZ=           -328.2455
 XXYZ=            -75.5960 YYXZ=             -5.0716 ZZXY=            -23.5991
 N-N= 1.932962889419D+03 E-N=-1.072063906649D+04  KE= 2.896807408311D+03
  Exact polarizability: 171.947   5.465 178.870  -0.477  -2.341 155.181
 Approx polarizability: 149.738   3.011 155.647   1.459  -3.466 143.967
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00000      -0.00461      -0.00164      -0.00154
     2  C(13)              0.00001       0.00987       0.00352       0.00329
     3  H(1)               0.00000       0.00006       0.00002       0.00002
     4  H(1)               0.00000      -0.00009      -0.00003      -0.00003
     5  H(1)               0.00000       0.00112       0.00040       0.00037
     6  C(13)             -0.00007      -0.08202      -0.02927      -0.02736
     7  O(17)             -0.00167       1.01434       0.36194       0.33835
     8  O(17)             -0.00013       0.07617       0.02718       0.02541
     9  H(1)               0.00000      -0.00925      -0.00330      -0.00308
    10  N(14)             -0.00001      -0.00478      -0.00171      -0.00159
    11  H(1)               0.00000      -0.01852      -0.00661      -0.00618
    12  H(1)               0.00000       0.00072       0.00026       0.00024
    13  H(1)               0.00000      -0.00037      -0.00013      -0.00012
    14  H(1)               0.00000      -0.00049      -0.00017      -0.00016
    15  C(13)              0.00242       2.72137       0.97105       0.90775
    16  C(13)             -0.00203      -2.27982      -0.81350      -0.76047
    17  H(1)              -0.00004      -0.19459      -0.06944      -0.06491
    18  H(1)               0.00036       1.61735       0.57711       0.53949
    19  H(1)               0.00005       0.23004       0.08208       0.07673
    20  C(13)              0.00018       0.20587       0.07346       0.06867
    21  N(14)              0.06756      21.82754       7.78861       7.28088
    22  H(1)               0.00006       0.25891       0.09238       0.08636
    23  O(17)             -0.00010       0.06076       0.02168       0.02027
    24  H(1)               0.00003       0.12141       0.04332       0.04050
    25  O(17)              0.00233      -1.41284      -0.50413      -0.47127
    26  Cu(63)            -0.21798    -258.54991     -92.25704     -86.24297
    27  Cl(35)             0.04018      17.61870       6.28679       5.87697
    28  O(17)              0.06956     -42.16629     -15.04598     -14.06516
    29  H(1)              -0.00061      -2.72359      -0.97184      -0.90849
    30  O(17)              0.06988     -42.36398     -15.11652     -14.13110
    31  H(1)              -0.00057      -2.54275      -0.90732      -0.84817
    32  H(1)              -0.00134      -5.98766      -2.13654      -1.99727
    33  H(1)              -0.00122      -5.45512      -1.94652      -1.81963
    34  H(1)              -0.00031      -1.36770      -0.48803      -0.45621
    35  H(1)              -0.00035      -1.57832      -0.56318      -0.52647
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000986     -0.000270     -0.000716
     2   Atom        0.002158     -0.000964     -0.001195
     3   Atom        0.000711     -0.000137     -0.000574
     4   Atom        0.000691     -0.000233     -0.000459
     5   Atom        0.000798     -0.000018     -0.000779
     6   Atom        0.005331     -0.002320     -0.003011
     7   Atom        0.012316     -0.004879     -0.007437
     8   Atom        0.002696     -0.001900     -0.000796
     9   Atom        0.001323     -0.001000     -0.000323
    10   Atom        0.001945     -0.001017     -0.000928
    11   Atom        0.001615     -0.000817     -0.000798
    12   Atom        0.002090     -0.001104     -0.000986
    13   Atom        0.002053     -0.001218     -0.000834
    14   Atom        0.001122     -0.000594     -0.000528
    15   Atom        0.000866      0.002090     -0.002955
    16   Atom        0.003408      0.002695     -0.006103
    17   Atom        0.000292      0.000548     -0.000840
    18   Atom        0.000523      0.000562     -0.001086
    19   Atom       -0.000978      0.002766     -0.001788
    20   Atom        0.008590     -0.002209     -0.006381
    21   Atom       -0.066932      0.133659     -0.066726
    22   Atom       -0.000779      0.002447     -0.001669
    23   Atom        0.002886     -0.000974     -0.001912
    24   Atom        0.001869     -0.000619     -0.001250
    25   Atom        0.025822     -0.012777     -0.013045
    26   Atom       -3.649224      2.603399      1.045825
    27   Atom       -0.189676      0.373355     -0.183679
    28   Atom       -0.092269     -0.066563      0.158832
    29   Atom       -0.012550     -0.003961      0.016510
    30   Atom       -0.087821     -0.087655      0.175477
    31   Atom       -0.012247      0.002486      0.009761
    32   Atom       -0.012942      0.005543      0.007399
    33   Atom       -0.006055      0.017506     -0.011451
    34   Atom        0.002030     -0.011020      0.008990
    35   Atom       -0.000191     -0.007829      0.008020
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000871      0.000064     -0.000031
     2   Atom       -0.000873      0.000164     -0.000038
     3   Atom       -0.000827      0.000309     -0.000186
     4   Atom       -0.000507     -0.000013      0.000006
     5   Atom       -0.001109     -0.000172      0.000120
     6   Atom       -0.002751      0.001340     -0.000540
     7   Atom       -0.006840     -0.001790      0.000837
     8   Atom       -0.002282      0.003077     -0.001487
     9   Atom       -0.001109      0.001759     -0.000710
    10   Atom       -0.000387     -0.000647      0.000090
    11   Atom       -0.000328      0.000423     -0.000055
    12   Atom        0.000230     -0.000683     -0.000039
    13   Atom       -0.000747     -0.001379      0.000301
    14   Atom       -0.000259     -0.000438      0.000066
    15   Atom        0.004684      0.001511      0.001541
    16   Atom        0.008381     -0.001133     -0.000830
    17   Atom        0.002226      0.001300      0.001211
    18   Atom        0.001781     -0.000177     -0.000019
    19   Atom        0.001600      0.000125      0.000518
    20   Atom        0.003263     -0.000719     -0.000889
    21   Atom        0.063216      0.017584      0.059908
    22   Atom        0.004976     -0.002969     -0.003344
    23   Atom        0.001364     -0.000559     -0.000511
    24   Atom        0.001387     -0.000433     -0.000140
    25   Atom        0.001689     -0.001693     -0.000233
    26   Atom        1.589887      0.007599      0.378604
    27   Atom        0.081440      0.015190      0.107097
    28   Atom        0.003699     -0.006927     -0.078497
    29   Atom       -0.001695     -0.002089      0.006978
    30   Atom        0.002374     -0.019218     -0.010593
    31   Atom       -0.001237     -0.000709     -0.011932
    32   Atom        0.005755      0.003575      0.011928
    33   Atom       -0.006427      0.003530     -0.000681
    34   Atom       -0.002782     -0.011852      0.000580
    35   Atom       -0.006466      0.009271     -0.007916
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0007    -0.096    -0.034    -0.032 -0.1734 -0.2700  0.9471
     1 C(13)  Bbb    -0.0007    -0.096    -0.034    -0.032  0.4224  0.8483  0.3192
              Bcc     0.0014     0.192     0.069     0.064  0.8897 -0.4554  0.0330
 
              Baa    -0.0012    -0.162    -0.058    -0.054 -0.1277 -0.3152  0.9404
     2 C(13)  Bbb    -0.0012    -0.160    -0.057    -0.053  0.2222  0.9150  0.3368
              Bcc     0.0024     0.321     0.115     0.107  0.9666 -0.2520  0.0468
 
              Baa    -0.0006    -0.345    -0.123    -0.115 -0.4051 -0.3492  0.8449
     3 H(1)   Bbb    -0.0006    -0.342    -0.122    -0.114  0.3659  0.7850  0.4999
              Bcc     0.0013     0.686     0.245     0.229  0.8378 -0.5117  0.1902
 
              Baa    -0.0005    -0.245    -0.087    -0.082 -0.0564 -0.1541  0.9864
     4 H(1)   Bbb    -0.0005    -0.243    -0.087    -0.081  0.4001  0.9017  0.1638
              Bcc     0.0009     0.488     0.174     0.163  0.9147 -0.4039 -0.0108
 
              Baa    -0.0008    -0.426    -0.152    -0.142  0.0718 -0.0509  0.9961
     5 H(1)   Bbb    -0.0008    -0.422    -0.151    -0.141  0.5722  0.8201  0.0007
              Bcc     0.0016     0.848     0.303     0.283  0.8169 -0.5700 -0.0880
 
              Baa    -0.0033    -0.446    -0.159    -0.149  0.0973  0.6662  0.7394
     6 C(13)  Bbb    -0.0031    -0.418    -0.149    -0.139  0.3258  0.6807 -0.6562
              Bcc     0.0064     0.864     0.308     0.288  0.9404 -0.3047  0.1508
 
              Baa    -0.0077     0.557     0.199     0.186 -0.0627 -0.4205  0.9051
     7 O(17)  Bbb    -0.0072     0.519     0.185     0.173  0.3349  0.8455  0.4160
              Bcc     0.0149    -1.077    -0.384    -0.359  0.9402 -0.3292 -0.0878
 
              Baa    -0.0029     0.213     0.076     0.071  0.1101  0.8843  0.4538
     8 O(17)  Bbb    -0.0025     0.184     0.066     0.061 -0.5789 -0.3141  0.7525
              Bcc     0.0055    -0.397    -0.142    -0.132  0.8080 -0.3455  0.4773
 
              Baa    -0.0014    -0.772    -0.276    -0.258 -0.0542  0.8040  0.5921
     9 H(1)   Bbb    -0.0014    -0.768    -0.274    -0.256 -0.5989 -0.5007  0.6250
              Bcc     0.0029     1.541     0.550     0.514  0.7990 -0.3207  0.5087
 
              Baa    -0.0011    -0.041    -0.015    -0.014 -0.0567  0.7176 -0.6941
    10 N(14)  Bbb    -0.0011    -0.041    -0.015    -0.014  0.2365  0.6851  0.6890
              Bcc     0.0021     0.082     0.029     0.027  0.9700 -0.1251 -0.2085
 
              Baa    -0.0009    -0.464    -0.166    -0.155 -0.1772 -0.0774  0.9811
    11 H(1)   Bbb    -0.0009    -0.459    -0.164    -0.153  0.1142  0.9885  0.0986
              Bcc     0.0017     0.923     0.329     0.308  0.9775 -0.1296  0.1664
 
              Baa    -0.0011    -0.607    -0.216    -0.202  0.2134 -0.4979  0.8406
    12 H(1)   Bbb    -0.0011    -0.594    -0.212    -0.198  0.0446  0.8644  0.5007
              Bcc     0.0023     1.201     0.429     0.401  0.9760  0.0693 -0.2067
 
              Baa    -0.0014    -0.740    -0.264    -0.247  0.3128 -0.2504  0.9162
    13 H(1)   Bbb    -0.0014    -0.737    -0.263    -0.246  0.2727  0.9477  0.1659
              Bcc     0.0028     1.477     0.527     0.493  0.9098 -0.1979 -0.3648
 
              Baa    -0.0006    -0.340    -0.121    -0.113  0.1849 -0.3165  0.9304
    14 H(1)   Bbb    -0.0006    -0.337    -0.120    -0.112  0.2076  0.9380  0.2778
              Bcc     0.0013     0.677     0.242     0.226  0.9606 -0.1418 -0.2391
 
              Baa    -0.0035    -0.469    -0.167    -0.156 -0.4505  0.1345  0.8826
    15 C(13)  Bbb    -0.0032    -0.428    -0.153    -0.143 -0.6164  0.6682 -0.4165
              Bcc     0.0067     0.897     0.320     0.299  0.6458  0.7317  0.2182
 
              Baa    -0.0062    -0.839    -0.299    -0.280  0.1924 -0.0896  0.9772
    16 C(13)  Bbb    -0.0053    -0.711    -0.254    -0.237 -0.6664  0.7190  0.1971
              Bcc     0.0115     1.550     0.553     0.517  0.7203  0.6892 -0.0787
 
              Baa    -0.0019    -0.988    -0.352    -0.329  0.7688 -0.5429 -0.3381
    17 H(1)   Bbb    -0.0015    -0.822    -0.293    -0.274  0.0150 -0.5133  0.8581
              Bcc     0.0034     1.810     0.646     0.604  0.6394  0.6647  0.3865
 
              Baa    -0.0013    -0.693    -0.247    -0.231  0.6381 -0.6057  0.4754
    18 H(1)   Bbb    -0.0010    -0.550    -0.196    -0.183 -0.3128  0.3602  0.8789
              Bcc     0.0023     1.243     0.444     0.415  0.7036  0.7095 -0.0403
 
              Baa    -0.0019    -0.990    -0.353    -0.330  0.1633 -0.1656  0.9726
    19 H(1)   Bbb    -0.0016    -0.830    -0.296    -0.277  0.9249 -0.3173 -0.2093
              Bcc     0.0034     1.820     0.649     0.607  0.3433  0.9337  0.1014
 
              Baa    -0.0066    -0.881    -0.314    -0.294  0.0041  0.1972  0.9804
    20 C(13)  Bbb    -0.0030    -0.401    -0.143    -0.134 -0.2772  0.9422 -0.1883
              Bcc     0.0096     1.282     0.457     0.428  0.9608  0.2709 -0.0585
 
              Baa    -0.0852    -3.287    -1.173    -1.096  0.9616 -0.2425 -0.1287
    21 N(14)  Bbb    -0.0833    -3.211    -1.146    -1.071  0.0573 -0.2812  0.9579
              Bcc     0.1685     6.498     2.319     2.168  0.2685  0.9285  0.2566
 
              Baa    -0.0046    -2.442    -0.871    -0.815  0.8306 -0.4080  0.3789
    22 H(1)   Bbb    -0.0035    -1.878    -0.670    -0.626 -0.1061  0.5520  0.8271
              Bcc     0.0081     4.320     1.542     1.441  0.5466  0.7272 -0.4152
 
              Baa    -0.0021     0.155     0.055     0.052 -0.0108  0.4128  0.9107
    23 O(17)  Bbb    -0.0013     0.092     0.033     0.031 -0.3339  0.8570 -0.3924
              Bcc     0.0034    -0.247    -0.088    -0.082  0.9425  0.3083 -0.1286
 
              Baa    -0.0013    -0.710    -0.253    -0.237  0.2859 -0.3858  0.8772
    24 H(1)   Bbb    -0.0012    -0.647    -0.231    -0.216 -0.3080  0.8298  0.4654
              Bcc     0.0025     1.356     0.484     0.452  0.9074  0.4032 -0.1184
 
              Baa    -0.0132     0.955     0.341     0.318  0.0210  0.4233  0.9058
    25 O(17)  Bbb    -0.0128     0.925     0.330     0.308 -0.0581  0.9049 -0.4216
              Bcc     0.0260    -1.879    -0.671    -0.627  0.9981  0.0438 -0.0436
 
              Baa    -4.0316  -570.796  -203.674  -190.397  0.9721 -0.2339  0.0160
    26 Cu(63) Bbb     0.9789   138.593    49.453    46.230 -0.0577 -0.1727  0.9833
              Bcc     3.0527   432.203   154.221   144.167  0.2272  0.9568  0.1814
 
              Baa    -0.2036   -10.654    -3.802    -3.554 -0.0294 -0.1784  0.9835
    27 Cl(35) Bbb    -0.2012   -10.531    -3.758    -3.513  0.9900 -0.1411  0.0040
              Bcc     0.4048    21.185     7.559     7.067  0.1380  0.9738  0.1808
 
              Baa    -0.0934     6.761     2.412     2.255  0.8371 -0.5285 -0.1415
    28 O(17)  Bbb    -0.0903     6.531     2.330     2.179  0.5463  0.7944  0.2655
              Bcc     0.1837   -13.292    -4.743    -4.434 -0.0280 -0.2996  0.9537
 
              Baa    -0.0129    -6.880    -2.455    -2.295  0.9862  0.1625  0.0315
    29 H(1)   Bbb    -0.0060    -3.183    -1.136    -1.062 -0.1452  0.9410 -0.3056
              Bcc     0.0189    10.063     3.591     3.357 -0.0793  0.2969  0.9516
 
              Baa    -0.0903     6.538     2.333     2.181  0.8157 -0.5774  0.0360
    30 O(17)  Bbb    -0.0870     6.292     2.245     2.099  0.5740  0.8154  0.0749
              Bcc     0.1773   -12.830    -4.578    -4.280 -0.0726 -0.0405  0.9965
 
              Baa    -0.0126    -6.707    -2.393    -2.237  0.9750  0.1814  0.1279
    31 H(1)   Bbb    -0.0060    -3.216    -1.148    -1.073 -0.2219  0.7827  0.5815
              Bcc     0.0186     9.923     3.541     3.310  0.0054 -0.5954  0.8034
 
              Baa    -0.0146    -7.784    -2.778    -2.596  0.9631 -0.2690 -0.0106
    32 H(1)   Bbb    -0.0052    -2.751    -0.982    -0.918 -0.1839 -0.6860  0.7040
              Bcc     0.0197    10.535     3.759     3.514  0.1967  0.6761  0.7101
 
              Baa    -0.0134    -7.140    -2.548    -2.382 -0.4907 -0.0830  0.8674
    33 H(1)   Bbb    -0.0058    -3.116    -1.112    -1.039  0.8339  0.2440  0.4950
              Bcc     0.0192    10.256     3.660     3.421 -0.2527  0.9662 -0.0505
 
              Baa    -0.0119    -6.336    -2.261    -2.113  0.3196  0.9347  0.1555
    34 H(1)   Bbb    -0.0061    -3.279    -1.170    -1.094  0.7317 -0.3477  0.5863
              Bcc     0.0180     9.614     3.431     3.207 -0.6021  0.0736  0.7950
 
              Baa    -0.0120    -6.404    -2.285    -2.136  0.3417  0.9173  0.2045
    35 H(1)   Bbb    -0.0060    -3.228    -1.152    -1.077  0.7819 -0.1567 -0.6034
              Bcc     0.0181     9.632     3.437     3.213  0.5215 -0.3660  0.7708
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Feb 12 12:09:14 2021, MaxMem=   805306368 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     247
 Leave Link  701 at Fri Feb 12 12:09:57 2021, MaxMem=   805306368 cpu:       170.9
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Feb 12 12:09:57 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Feb 12 12:22:41 2021, MaxMem=   805306368 cpu:      3057.0
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l716.exe)
 Dipole        = 8.88810609D+00-5.58788933D+00-1.37988968D+00
 Polarizability= 1.71947388D+02 5.46503432D+00 1.78870038D+02
                -4.77260792D-01-2.34130760D+00 1.55181445D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000019660   -0.000007471   -0.000301014
      2        6           0.000047183   -0.000231904   -0.000349160
      3        1           0.000043191    0.000387110    0.000620725
      4        1           0.000707752    0.000158631   -0.000109362
      5        1          -0.000288069    0.000441399   -0.000424001
      6        6           0.006765935    0.001747188    0.004876451
      7        8          -0.007463284   -0.002564077   -0.007703924
      8        8          -0.001739023    0.000198242    0.000702033
      9        1           0.001500927    0.000478574    0.002232040
     10        7          -0.000530662    0.000702189    0.001211273
     11        1           0.000767902   -0.000461025    0.000450945
     12        1          -0.000000636   -0.000900806   -0.000114278
     13        1          -0.000484110    0.000167106   -0.000714549
     14        1           0.000810604    0.000090241   -0.000405347
     15        6          -0.000013876   -0.000108934   -0.000105746
     16        6           0.000432478   -0.000362508    0.000223973
     17        1          -0.000216406   -0.000051331   -0.000633235
     18        1          -0.000417050    0.000390493    0.000223436
     19        1           0.000450856    0.000620639   -0.000021138
     20        6          -0.000808350    0.008034881    0.000537612
     21        7          -0.000648318   -0.001539337    0.000791074
     22        1           0.000348733    0.000462982    0.000774472
     23        8          -0.001716969   -0.001542484    0.000232521
     24        1          -0.001651098    0.002280419    0.000510884
     25        8           0.003923440   -0.010026233   -0.001655806
     26       29           0.000284069   -0.000030155    0.000317470
     27       17          -0.000229110    0.000802706   -0.000237483
     28        8          -0.002079350    0.001412089   -0.002580703
     29        1          -0.000564893   -0.002478482    0.001140148
     30        8          -0.002492329    0.002083890    0.001827916
     31        1          -0.000616410   -0.002730038   -0.000279726
     32        1           0.000088324    0.000049715   -0.001239384
     33        1           0.000881446    0.000760580    0.000339335
     34        1           0.002588882    0.000886669   -0.000230906
     35        1           0.002298560    0.000879041    0.000093453
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010026233 RMS     0.002130789
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Feb 12 12:22:41 2021, MaxMem=   805306368 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.011026982 RMS     0.001403054
 Search for a local minimum.
 Step number   1 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14031D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00038   0.00075   0.00139   0.00239   0.00266
     Eigenvalues ---    0.00299   0.00366   0.00422   0.00475   0.00543
     Eigenvalues ---    0.00793   0.00917   0.01017   0.01183   0.01373
     Eigenvalues ---    0.01550   0.02034   0.02332   0.02752   0.03568
     Eigenvalues ---    0.03631   0.03721   0.03781   0.03964   0.04056
     Eigenvalues ---    0.04379   0.04447   0.04615   0.04714   0.04745
     Eigenvalues ---    0.04806   0.04812   0.04900   0.05005   0.05053
     Eigenvalues ---    0.05392   0.05692   0.05741   0.05802   0.06110
     Eigenvalues ---    0.07022   0.07451   0.08562   0.08807   0.09622
     Eigenvalues ---    0.10170   0.11388   0.12536   0.13067   0.13256
     Eigenvalues ---    0.13771   0.13908   0.14199   0.14407   0.15106
     Eigenvalues ---    0.15625   0.15795   0.16746   0.16934   0.18519
     Eigenvalues ---    0.18713   0.20109   0.20907   0.22468   0.23741
     Eigenvalues ---    0.24298   0.26466   0.26837   0.29656   0.31311
     Eigenvalues ---    0.33308   0.33708   0.35388   0.35550   0.35668
     Eigenvalues ---    0.35840   0.35941   0.35971   0.36172   0.36396
     Eigenvalues ---    0.36661   0.37648   0.44963   0.45352   0.46168
     Eigenvalues ---    0.46203   0.46976   0.47364   0.49233   0.53212
     Eigenvalues ---    0.54662   0.55225   0.55283   0.55314   0.55406
     Eigenvalues ---    0.70913   0.87609   0.90152   1.06673
 RFO step:  Lambda=-6.09996477D-04 EMin= 3.83408522D-04
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.01457815 RMS(Int)=  0.00020196
 Iteration  2 RMS(Cart)=  0.00042012 RMS(Int)=  0.00008457
 Iteration  3 RMS(Cart)=  0.00000024 RMS(Int)=  0.00008457
 ITry= 1 IFail=0 DXMaxC= 8.04D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87989  -0.00107   0.00000  -0.00326  -0.00326   2.87663
    R2        2.04796  -0.00072   0.00000  -0.00198  -0.00198   2.04598
    R3        2.04884  -0.00072   0.00000  -0.00198  -0.00198   2.04686
    R4        2.05035  -0.00066   0.00000  -0.00173  -0.00173   2.04863
    R5        2.86471  -0.00112   0.00000  -0.00138  -0.00138   2.86333
    R6        2.81594   0.00004   0.00000   0.00044   0.00044   2.81638
    R7        2.04908  -0.00096   0.00000  -0.00263  -0.00263   2.04645
    R8        2.27533  -0.01103   0.00000  -0.01249  -0.01249   2.26284
    R9        2.48711  -0.00296   0.00000  -0.00302  -0.00302   2.48409
   R10        1.81535  -0.00263   0.00000  -0.00506  -0.00506   1.81029
   R11        3.86432  -0.00019   0.00000   0.00876   0.00876   3.87308
   R12        1.92041  -0.00089   0.00000  -0.00202  -0.00202   1.91839
   R13        1.92250  -0.00085   0.00000  -0.00184  -0.00184   1.92066
   R14        1.91902  -0.00090   0.00000  -0.00207  -0.00207   1.91695
   R15        2.88094  -0.00100   0.00000  -0.00338  -0.00338   2.87756
   R16        2.05205  -0.00066   0.00000  -0.00173  -0.00173   2.05032
   R17        2.05166  -0.00057   0.00000  -0.00154  -0.00154   2.05012
   R18        2.04910  -0.00077   0.00000  -0.00211  -0.00211   2.04699
   R19        2.87303  -0.00116   0.00000  -0.00140  -0.00140   2.87164
   R20        2.77903   0.00034   0.00000   0.00004   0.00004   2.77907
   R21        2.05547  -0.00090   0.00000  -0.00230  -0.00230   2.05317
   R22        2.48282  -0.00351   0.00000  -0.00411  -0.00411   2.47871
   R23        2.28579  -0.01089   0.00000  -0.01243  -0.01243   2.27336
   R24        3.85406   0.00112   0.00000   0.00494   0.00494   3.85901
   R25        1.91287  -0.00124   0.00000  -0.00270  -0.00270   1.91017
   R26        1.90946  -0.00121   0.00000  -0.00266  -0.00266   1.90679
   R27        1.81173  -0.00270   0.00000  -0.00505  -0.00505   1.80668
   R28        4.27004   0.00086   0.00000   0.00285   0.00285   4.27289
   R29        3.90093   0.00131   0.00000   0.02546   0.02546   3.92639
   R30        3.90323   0.00138   0.00000   0.02299   0.02299   3.92622
   R31        1.81226  -0.00274   0.00000  -0.00549  -0.00549   1.80677
   R32        1.81859  -0.00260   0.00000  -0.00521  -0.00521   1.81337
   R33        1.81247  -0.00275   0.00000  -0.00550  -0.00550   1.80697
   R34        1.81270  -0.00268   0.00000  -0.00545  -0.00545   1.80725
    A1        1.92017  -0.00013   0.00000  -0.00032  -0.00032   1.91985
    A2        1.91283  -0.00010   0.00000   0.00048   0.00048   1.91331
    A3        1.94513  -0.00013   0.00000  -0.00096  -0.00096   1.94417
    A4        1.87836   0.00016   0.00000   0.00102   0.00102   1.87939
    A5        1.89754   0.00010   0.00000  -0.00019  -0.00019   1.89734
    A6        1.90851   0.00011   0.00000   0.00004   0.00004   1.90855
    A7        1.95390  -0.00034   0.00000  -0.00160  -0.00160   1.95230
    A8        1.92980   0.00009   0.00000   0.00094   0.00094   1.93074
    A9        1.92987   0.00011   0.00000   0.00086   0.00086   1.93073
   A10        1.86429   0.00030   0.00000   0.00156   0.00156   1.86584
   A11        1.91834  -0.00008   0.00000  -0.00188  -0.00188   1.91646
   A12        1.86448  -0.00006   0.00000   0.00022   0.00022   1.86470
   A13        2.12773   0.00023   0.00000   0.00125   0.00125   2.12898
   A14        2.05547  -0.00015   0.00000  -0.00349  -0.00349   2.05198
   A15        2.09950  -0.00008   0.00000   0.00227   0.00227   2.10177
   A16        2.01561  -0.00082   0.00000  -0.00579  -0.00582   2.00979
   A17        2.01586   0.00024   0.00000   0.00486   0.00484   2.02070
   A18        2.22280   0.00055   0.00000   0.00405   0.00402   2.22682
   A19        1.95781  -0.00014   0.00000  -0.00101  -0.00101   1.95679
   A20        1.94204  -0.00024   0.00000  -0.00201  -0.00202   1.94003
   A21        1.93722  -0.00006   0.00000  -0.00028  -0.00028   1.93695
   A22        1.86474   0.00016   0.00000   0.00115   0.00115   1.86588
   A23        1.87121   0.00015   0.00000   0.00163   0.00163   1.87284
   A24        1.88707   0.00015   0.00000   0.00076   0.00076   1.88783
   A25        1.94336  -0.00012   0.00000  -0.00067  -0.00067   1.94270
   A26        1.95594  -0.00021   0.00000  -0.00055  -0.00055   1.95539
   A27        1.90471  -0.00002   0.00000   0.00072   0.00072   1.90543
   A28        1.89771   0.00013   0.00000   0.00005   0.00005   1.89776
   A29        1.89639   0.00008   0.00000   0.00028   0.00028   1.89667
   A30        1.86319   0.00016   0.00000   0.00023   0.00023   1.86342
   A31        1.99197  -0.00050   0.00000   0.00151   0.00151   1.99348
   A32        1.96301  -0.00012   0.00000   0.00066   0.00066   1.96367
   A33        1.91184   0.00021   0.00000   0.00071   0.00071   1.91254
   A34        1.88065   0.00074   0.00000   0.00106   0.00106   1.88170
   A35        1.83748  -0.00025   0.00000  -0.00442  -0.00442   1.83306
   A36        1.87110  -0.00008   0.00000   0.00008   0.00008   1.87119
   A37        2.07108  -0.00040   0.00000  -0.00278  -0.00278   2.06830
   A38        2.12916   0.00003   0.00000  -0.00077  -0.00077   2.12840
   A39        2.08238   0.00037   0.00000   0.00351   0.00351   2.08589
   A40        1.98951   0.00107   0.00000   0.00242   0.00242   1.99193
   A41        1.91264  -0.00032   0.00000  -0.00097  -0.00097   1.91167
   A42        1.90285  -0.00041   0.00000   0.00003   0.00003   1.90288
   A43        1.84646  -0.00026   0.00000  -0.00133  -0.00132   1.84513
   A44        1.95735  -0.00031   0.00000  -0.00143  -0.00143   1.95592
   A45        1.84874   0.00017   0.00000   0.00116   0.00116   1.84990
   A46        1.98532  -0.00170   0.00000  -0.00777  -0.00777   1.97755
   A47        1.54440  -0.00006   0.00000  -0.00382  -0.00378   1.54062
   A48        1.52786   0.00008   0.00000  -0.00303  -0.00299   1.52486
   A49        1.61356  -0.00011   0.00000   0.00197   0.00193   1.61550
   A50        1.61190   0.00009   0.00000   0.00483   0.00479   1.61669
   A51        1.93657   0.00065   0.00000   0.01827   0.01812   1.95468
   A52        1.95975   0.00026   0.00000   0.01483   0.01463   1.97437
   A53        1.85838  -0.00046   0.00000  -0.00010  -0.00047   1.85791
   A54        1.95267   0.00065   0.00000   0.02227   0.02189   1.97457
   A55        1.96570   0.00077   0.00000   0.02342   0.02300   1.98870
   A56        1.85721  -0.00063   0.00000  -0.00021  -0.00090   1.85631
   A57        2.61087  -0.00063   0.00000  -0.02615  -0.02615   2.58472
   A58        3.13976   0.00018   0.00000   0.00179   0.00179   3.14155
   A59        3.22546  -0.00002   0.00000   0.00680   0.00672   3.23218
   A60        3.05934   0.00005   0.00000   0.00037   0.00037   3.05971
   A61        2.96668  -0.00017   0.00000   0.00048   0.00042   2.96710
    D1       -1.09940   0.00019   0.00000   0.00108   0.00108  -1.09832
    D2        3.10733  -0.00002   0.00000  -0.00046  -0.00046   3.10687
    D3        1.04598  -0.00007   0.00000  -0.00186  -0.00186   1.04413
    D4        3.12174   0.00013   0.00000  -0.00027  -0.00027   3.12147
    D5        1.04529  -0.00009   0.00000  -0.00181  -0.00181   1.04348
    D6       -1.01606  -0.00013   0.00000  -0.00321  -0.00321  -1.01926
    D7        1.00674   0.00015   0.00000  -0.00001  -0.00001   1.00673
    D8       -1.06972  -0.00007   0.00000  -0.00155  -0.00155  -1.07127
    D9       -3.13106  -0.00012   0.00000  -0.00295  -0.00295  -3.13401
   D10       -1.84273  -0.00010   0.00000  -0.00212  -0.00212  -1.84485
   D11        1.26549  -0.00004   0.00000  -0.00093  -0.00093   1.26456
   D12        0.27202   0.00000   0.00000  -0.00091  -0.00091   0.27111
   D13       -2.90295   0.00006   0.00000   0.00029   0.00029  -2.90267
   D14        2.28854   0.00005   0.00000  -0.00076  -0.00076   2.28779
   D15       -0.88643   0.00011   0.00000   0.00044   0.00044  -0.88599
   D16       -2.89663  -0.00012   0.00000   0.00514   0.00514  -2.89149
   D17        1.29862  -0.00008   0.00000   0.00575   0.00575   1.30437
   D18       -0.80376  -0.00006   0.00000   0.00634   0.00634  -0.79742
   D19        1.25657   0.00005   0.00000   0.00555   0.00555   1.26213
   D20       -0.83137   0.00009   0.00000   0.00617   0.00617  -0.82520
   D21       -2.93374   0.00010   0.00000   0.00675   0.00675  -2.92699
   D22       -0.79573   0.00002   0.00000   0.00684   0.00684  -0.78889
   D23       -2.88367   0.00007   0.00000   0.00746   0.00746  -2.87622
   D24        1.29714   0.00008   0.00000   0.00804   0.00804   1.30518
   D25        0.09955   0.00004   0.00000  -0.00543  -0.00541   0.09414
   D26        3.00441  -0.00001   0.00000   0.00772   0.00770   3.01211
   D27       -3.07486   0.00011   0.00000  -0.00427  -0.00426  -3.07911
   D28       -0.17000   0.00006   0.00000   0.00887   0.00886  -0.16114
   D29       -0.04727   0.00041   0.00000  -0.01781  -0.01783  -0.06511
   D30        2.82472   0.00013   0.00000  -0.00437  -0.00434   2.82038
   D31        1.00870   0.00034   0.00000   0.00898   0.00898   1.01767
   D32       -1.14073  -0.00017   0.00000   0.00582   0.00582  -1.13490
   D33        3.06360  -0.00014   0.00000   0.00482   0.00482   3.06842
   D34       -1.12124   0.00041   0.00000   0.00978   0.00978  -1.11146
   D35        3.01252  -0.00011   0.00000   0.00663   0.00663   3.01915
   D36        0.93366  -0.00007   0.00000   0.00563   0.00563   0.93928
   D37        3.10203   0.00035   0.00000   0.00938   0.00938   3.11141
   D38        0.95261  -0.00016   0.00000   0.00622   0.00622   0.95883
   D39       -1.12626  -0.00013   0.00000   0.00522   0.00522  -1.12103
   D40        0.74628  -0.00013   0.00000  -0.00534  -0.00534   0.74095
   D41       -2.43187  -0.00012   0.00000  -0.00642  -0.00642  -2.43829
   D42        2.93975  -0.00007   0.00000  -0.00256  -0.00256   2.93719
   D43       -0.23840  -0.00005   0.00000  -0.00364  -0.00364  -0.24204
   D44       -1.35079   0.00005   0.00000  -0.00409  -0.00409  -1.35487
   D45        1.75425   0.00007   0.00000  -0.00517  -0.00517   1.74908
   D46        2.77008  -0.00008   0.00000  -0.00600  -0.00600   2.76408
   D47        0.70481  -0.00022   0.00000  -0.00519  -0.00519   0.69962
   D48       -1.31132  -0.00002   0.00000  -0.00606  -0.00606  -1.31737
   D49        0.55954   0.00009   0.00000  -0.00922  -0.00922   0.55032
   D50       -1.50573  -0.00005   0.00000  -0.00841  -0.00841  -1.51414
   D51        2.76133   0.00015   0.00000  -0.00928  -0.00928   2.75206
   D52       -1.41061   0.00006   0.00000  -0.00467  -0.00467  -1.41527
   D53        2.80731  -0.00008   0.00000  -0.00386  -0.00386   2.80345
   D54        0.79119   0.00012   0.00000  -0.00473  -0.00473   0.78646
   D55       -0.04471  -0.00001   0.00000  -0.00338  -0.00338  -0.04809
   D56        3.13244  -0.00002   0.00000  -0.00224  -0.00224   3.13020
   D57        1.11613   0.00002   0.00000   0.00237   0.00239   1.11853
   D58       -2.20661  -0.00015   0.00000   0.00230   0.00228  -2.20433
   D59       -3.06432   0.00008   0.00000   0.00168   0.00170  -3.06262
   D60       -0.10388  -0.00009   0.00000   0.00162   0.00159  -0.10229
   D61       -1.05677  -0.00003   0.00000   0.00157   0.00159  -1.05517
   D62        1.90367  -0.00019   0.00000   0.00151   0.00148   1.90515
   D63       -2.69099   0.00007   0.00000   0.01961   0.01966  -2.67132
   D64        1.51480   0.00004   0.00000  -0.00258  -0.00262   1.51217
   D65        0.37001   0.00009   0.00000   0.01966   0.01971   0.38972
   D66       -1.70740   0.00006   0.00000  -0.00253  -0.00258  -1.70997
   D67       -0.03987  -0.00005   0.00000  -0.00585  -0.00592  -0.04579
   D68        2.03402   0.00008   0.00000   0.02754   0.02782   2.06184
   D69       -2.09905   0.00000   0.00000  -0.02917  -0.02945  -2.12850
   D70       -0.02515   0.00013   0.00000   0.00422   0.00428  -0.02087
   D71        2.64949  -0.00010   0.00000  -0.02536  -0.02543   2.62406
   D72       -1.54252   0.00009   0.00000   0.00663   0.00672  -1.53579
   D73       -0.40985  -0.00015   0.00000  -0.02573  -0.02580  -0.43565
   D74        1.68132   0.00004   0.00000   0.00626   0.00636   1.68768
   D75        0.09625   0.00065   0.00000   0.01692   0.01687   0.11312
   D76       -2.02646  -0.00001   0.00000  -0.01448  -0.01444  -2.04090
         Item               Value     Threshold  Converged?
 Maximum Force            0.011027     0.000450     NO 
 RMS     Force            0.001403     0.000300     NO 
 Maximum Displacement     0.080412     0.001800     NO 
 RMS     Displacement     0.014595     0.001200     NO 
 Predicted change in Energy=-3.082887D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Feb 12 12:22:42 2021, MaxMem=   805306368 cpu:         2.7
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.513307   -1.992590   -0.101244
      2          6           0       -4.090023   -0.530810   -0.136738
      3          1           0       -4.400381   -2.434735   -1.083064
      4          1           0       -5.558999   -2.061979    0.172498
      5          1           0       -3.918468   -2.559448    0.605922
      6          6           0       -2.624244   -0.376315   -0.488136
      7          8           0       -1.802910   -0.082654    0.332259
      8          8           0       -2.268365   -0.613188   -1.731201
      9          1           0       -2.990922   -0.788738   -2.335180
     10          7           0       -4.285232    0.104750    1.197106
     11          1           0       -4.696697    0.024966   -0.840873
     12          1           0       -4.235871    1.117563    1.148779
     13          1           0       -3.570315   -0.194999    1.854412
     14          1           0       -5.191554   -0.135052    1.584524
     15          6           0        3.047255   -2.811564    0.623155
     16          6           0        2.427410   -1.614242   -0.084622
     17          1           0        3.286502   -2.578862    1.655530
     18          1           0        3.947640   -3.156888    0.126144
     19          1           0        2.345564   -3.636639    0.607294
     20          6           0        3.303564   -0.372677   -0.092731
     21          7           0        1.122130   -1.240081    0.480151
     22          1           0        2.267757   -1.853197   -1.132414
     23          8           0        4.585045   -0.512431   -0.335153
     24          1           0        4.851760   -1.423754   -0.446469
     25          8           0        2.849307    0.728130    0.077875
     26         29           0        0.567548    0.687227    0.095321
     27         17           0        0.131445    2.868042   -0.312720
     28          8           0        0.516821    0.202889   -1.924560
     29          1           0        0.679164    0.964306   -2.479560
     30          8           0        0.300164    0.918016    2.142744
     31          1           0        0.453689    1.812725    2.443175
     32          1           0        1.154304   -1.319874    1.487299
     33          1           0        0.427514   -1.903370    0.170794
     34          1           0       -0.572867    0.676849    2.449784
     35          1           0       -0.325685   -0.162054   -2.203534
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.522245   0.000000
     3  H    1.082688   2.148670   0.000000
     4  H    1.083153   2.144294   1.748650   0.000000
     5  H    1.084088   2.167106   1.760814   1.768241   0.000000
     6  C    2.516066   1.515208   2.783108   3.448287   2.763701
     7  O    3.343955   2.377328   3.779190   4.248700   3.268789
     8  O    3.098270   2.422299   2.878125   4.068333   3.460189
     9  H    2.959288   2.471375   2.502733   3.808492   3.556098
    10  N    2.477209   1.490364   3.414881   2.714225   2.753536
    11  H    2.156667   1.082933   2.489294   2.475040   3.062360
    12  H    3.363418   2.095461   4.198452   3.579564   3.730395
    13  H    2.818715   2.085076   3.786051   3.204577   2.696396
    14  H    2.598515   2.081524   3.609782   2.416999   2.907939
    15  C    7.639213   7.531269   7.649867   8.650583   6.970305
    16  C    6.951042   6.607077   6.949016   8.003081   6.452939
    17  H    8.016670   7.862561   8.161424   8.983844   7.281047
    18  H    8.543707   8.459871   8.465999   9.569596   7.903339
    19  H    7.088656   7.184465   7.057595   8.071599   6.355976
    20  C    7.982962   7.395409   8.036393   9.026024   7.578115
    21  N    5.715107   5.296240   5.862505   6.738520   5.211926
    22  H    6.860436   6.569737   6.693630   7.937538   6.464517
    23  O    9.220933   8.677357   9.219138  10.274261   8.796910
    24  H    9.388677   8.991594   9.328957  10.448654   8.905853
    25  O    7.851273   7.055869   7.994339   8.859643   7.542531
    26  Cu   5.747621   4.819795   5.984609   6.715554   5.561110
    27  Cl   6.726381   5.422542   7.017857   7.544647   6.833985
    28  O    5.783321   4.995761   5.643053   6.814900   5.805655
    29  H    6.431281   5.519902   6.269406   7.423374   6.563173
    30  O    6.056122   5.154501   6.613765   6.862364   5.679034
    31  H    6.754668   5.726554   7.351004   7.504780   6.450360
    32  H    5.924343   5.546448   6.221270   6.880978   5.295883
    33  H    4.949109   4.731452   5.016281   5.988614   4.416711
    34  H    5.400066   4.529781   6.067357   6.127701   5.006644
    35  H    5.030574   4.310205   4.798300   6.053332   5.152536
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.197445   0.000000
     8  O    1.314522   2.180821   0.000000
     9  H    1.927723   3.004190   0.957966   0.000000
    10  N    2.414611   2.635338   3.627419   3.866601   0.000000
    11  H    2.140212   3.124392   2.663967   2.409302   2.080631
    12  H    2.740165   2.833112   3.893695   4.161953   1.015166
    13  H    2.532875   2.335228   3.837522   4.270937   1.016369
    14  H    3.308354   3.613007   4.446086   4.542485   1.014405
    15  C    6.271468   5.572761   6.215438   7.021621   7.911996
    16  C    5.216752   4.518313   5.075789   5.924930   7.046795
    17  H    6.662090   5.821015   6.796350   7.650906   8.046309
    18  H    7.162303   6.523973   6.968418   7.733686   8.919945
    19  H    6.043896   5.469578   5.991507   6.726573   7.636316
    20  C    5.940983   5.132330   5.812816   6.694942   7.712421
    21  N    3.964718   3.149185   4.096160   5.004697   5.618021
    22  H    5.150529   4.674443   4.740524   5.498493   7.225087
    23  O    7.212197   6.437089   6.994879   7.840391   9.022780
    24  H    7.549140   6.832979   7.280366   8.091857   9.408629
    25  O    5.612480   4.729186   5.591284   6.498615   7.248650
    26  Cu   3.414540   2.503582   3.615199   4.555054   5.010257
    27  Cl   4.260335   3.586689   4.459837   5.216471   5.424242
    28  O    3.502154   3.248987   2.908716   3.668269   5.728363
    29  H    4.083569   3.893987   3.425851   4.069833   6.237141
    30  O    4.141134   2.949935   4.893810   5.813438   4.751998
    31  H    4.781020   3.625006   5.542567   6.439381   5.189146
    32  H    4.366929   3.407337   4.751085   5.663599   5.630481
    33  H    3.475531   2.883724   3.542586   4.382695   5.224542
    34  H    3.734792   2.563935   4.692498   5.557951   3.959564
    35  H    2.876087   2.935770   2.049543   2.741087   5.226237
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.316213   0.000000
    13  H    2.929450   1.632085   0.000000
    14  H    2.480532   1.634701   1.644642   0.000000
    15  C    8.376041   8.292059   7.221817   8.715843   0.000000
    16  C    7.349273   7.306391   6.461177   7.938681   1.522740
    17  H    8.760332   8.396812   7.262114   8.823530   1.084983
    18  H    9.261958   9.289056   8.263131   9.735668   1.084878
    19  H    8.068331   8.137010   6.956853   8.368048   1.083223
    20  C    8.044999   7.784937   7.146548   8.662372   2.554674
    21  N    6.099524   5.891835   4.999983   6.504101   2.489200
    22  H    7.219149   7.505094   6.764158   8.122506   2.146650
    23  O    9.311030   9.092167   8.450140   9.970430   2.927314
    24  H    9.665784   9.570170   8.816759  10.327335   2.515224
    25  O    7.634180   7.176227   6.724567   8.226209   3.586914
    26  Cu   5.387701   4.936374   4.581990   6.005091   4.320775
    27  Cl   5.627876   4.926826   5.270836   6.399409   6.452576
    28  O    5.327927   5.733247   5.580647   6.709204   4.688377
    29  H    5.698029   6.111129   6.179431   7.224312   5.430644
    30  O    5.887964   4.647946   4.037641   5.619566   4.874980
    31  H    6.364552   4.914334   4.535439   6.033231   5.605632
    32  H    6.439191   5.925342   4.870538   6.456250   2.560303
    33  H    5.567718   5.641777   4.662160   6.058012   2.809358
    34  H    5.315952   3.912089   3.177937   4.768660   5.348914
    35  H    4.582311   5.307069   5.195732   6.166587   5.136808
                   16         17         18         19         20
    16  C    0.000000
    17  H    2.167177   0.000000
    18  H    2.176070   1.763587   0.000000
    19  H    2.139051   1.761549   1.740205   0.000000
    20  C    1.519604   2.814952   2.866107   3.472931   0.000000
    21  N    1.470619   2.803277   3.432634   2.693780   2.416451
    22  H    1.086489   3.055661   2.470948   2.492651   2.084652
    23  O    2.435599   3.149471   2.759028   3.957798   1.311676
    24  H    2.458596   2.864037   2.036928   3.505467   1.904417
    25  O    2.385605   3.690031   4.037578   4.425523   1.203010
    26  Cu   2.964494   4.527063   5.118905   4.703113   2.940161
    27  Cl   5.041265   6.595238   7.145329   6.932506   4.540154
    28  O    3.215228   5.312844   5.221495   4.949401   3.384201
    29  H    3.929504   6.037484   5.869997   5.785694   3.791036
    30  O    3.987313   4.624257   5.828859   5.223615   3.960259
    31  H    4.693553   5.285003   6.501799   6.053530   4.396429
    32  H    2.044110   2.481859   3.609722   2.749711   2.830724
    33  H    2.036766   3.291587   3.736922   2.621769   3.268659
    34  H    4.546864   5.111284   6.366461   5.524327   4.753168
    35  H    3.765391   5.812162   5.714695   5.206637   4.203725
                   21         22         23         24         25
    21  N    0.000000
    22  H    2.070927   0.000000
    23  O    3.631250   2.793403   0.000000
    24  H    3.847402   2.707769   0.956053   0.000000
    25  O    2.649305   2.909681   2.173102   2.985860   0.000000
    26  Cu   2.042099   3.294207   4.214828   4.806688   2.282192
    27  Cl   4.299625   5.246506   5.591302   6.381127   3.481172
    28  O    2.869006   2.814385   4.425873   4.860290   3.118672
    29  H    3.716910   3.503819   4.694160   5.219851   3.362405
    30  O    2.845562   4.719926   5.152316   5.736283   3.286011
    31  H    3.690515   5.432740   5.494868   6.178015   3.536945
    32  H    1.010817   2.896051   3.967781   4.173899   3.008959
    33  H    1.009032   2.255519   4.413135   4.492772   3.577500
    34  H    3.229100   5.225172   5.981164   6.498261   4.164116
    35  H    3.234266   3.276157   5.265822   5.611159   4.009716
                   26         27         28         29         30
    26  Cu   0.000000
    27  Cl   2.261115   0.000000
    28  O    2.077757   3.138404   0.000000
    29  H    2.592150   2.935882   0.956104   0.000000
    30  O    2.077666   3.140123   4.135372   4.638046   0.000000
    31  H    2.606171   2.968584   4.655391   5.000397   0.956208
    32  H    2.512038   4.671718   3.790247   4.602087   2.483407
    33  H    2.595476   4.804978   2.972341   3.912961   3.444564
    34  H    2.616132   3.595666   4.532873   5.093981   0.956357
    35  H    2.608424   3.600781   0.959597   1.534469   4.521987
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.349289   0.000000
    33  H    4.355888   1.613033   0.000000
    34  H    1.531037   2.810053   3.584980   0.000000
    35  H    5.108726   4.141638   3.039231   4.734789   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 4.23D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.503238   -2.005384    0.097774
      2          6           0        4.083939   -0.542499    0.135030
      3          1           0        4.389044   -2.448418    1.079046
      4          1           0        5.548754   -2.077289   -0.175990
      5          1           0        3.906899   -2.569752   -0.610120
      6          6           0        2.618565   -0.384437    0.486529
      7          8           0        1.798086   -0.087535   -0.333555
      8          8           0        2.261963   -0.621858    1.729282
      9          1           0        2.984001   -0.800116    2.333089
     10          7           0        4.280964    0.094155   -1.198025
     11          1           0        4.692082    0.010759    0.839879
     12          1           0        4.234362    1.107039   -1.148463
     13          1           0        3.565274   -0.202840   -1.855739
     14          1           0        5.186653   -0.147643   -1.585683
     15          6           0       -3.059485   -2.802851   -0.628075
     16          6           0       -2.436421   -1.608089    0.081201
     17          1           0       -3.298031   -2.568235   -1.660179
     18          1           0       -3.960839   -3.146325   -0.131540
     19          1           0       -2.360047   -3.629855   -0.613181
     20          6           0       -3.309187   -0.364150    0.090776
     21          7           0       -1.130090   -1.236799   -0.483036
     22          1           0       -2.277486   -1.848758    1.128711
     23          8           0       -4.591059   -0.500705    0.332951
     24          1           0       -4.860265   -1.411432    0.443137
     25          8           0       -2.851918    0.735622   -0.078457
     26         29           0       -0.570278    0.688517   -0.095818
     27         17           0       -0.128256    2.867635    0.314915
     28          8           0       -0.520999    0.201576    1.923473
     29          1           0       -0.681300    0.962753    2.479393
     30          8           0       -0.302137    0.921079   -2.142941
     31          1           0       -0.453203    1.816569   -2.442288
     32          1           0       -1.162418   -1.315273   -1.490283
     33          1           0       -0.437305   -1.902357   -0.174448
     34          1           0        0.570252    0.677907   -2.450224
     35          1           0        0.320491   -0.166004    2.202051
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5745460      0.2270691      0.1962016
 Leave Link  202 at Fri Feb 12 12:22:42 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1933.2792144750 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2637
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.25D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     182
 GePol: Fraction of low-weight points (<1% of avg)   =       6.90%
 GePol: Cavity surface area                          =    349.955 Ang**2
 GePol: Cavity volume                                =    366.066 Ang**3
 Leave Link  301 at Fri Feb 12 12:22:42 2021, MaxMem=   805306368 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.22D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           0 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   533   541   541   541   541 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Fri Feb 12 12:22:43 2021, MaxMem=   805306368 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Feb 12 12:22:43 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l401.exe)
 Initial guess from the checkpoint file:  "Ala_RR_H_Neu_CuCl_H2O_6311.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000354   -0.000111    0.001577 Ang=  -0.19 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77504072036    
 Leave Link  401 at Fri Feb 12 12:22:54 2021, MaxMem=   805306368 cpu:        41.2
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20861307.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for   2611.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.91D-15 for   1895    437.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for   2611.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.93D-11 for   1992   1981.
 E= -2901.19944175822    
 DIIS: error= 7.12D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.19944175822     IErMin= 1 ErrMin= 7.12D-04
 ErrMax= 7.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-03 BMatP= 2.54D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.12D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.434 Goal=   None    Shift=    0.000
 Gap=     0.431 Goal=   None    Shift=    0.000
 RMSDP=4.05D-04 MaxDP=7.32D-02              OVMax= 5.28D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.33D-04    CP:  9.87D-01
 E= -2901.20010528505     Delta-E=       -0.000663526832 Rises=F Damp=F
 DIIS: error= 1.19D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20010528505     IErMin= 2 ErrMin= 1.19D-04
 ErrMax= 1.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-05 BMatP= 2.54D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com: -0.422D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.422D-01 0.104D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.19D-05 MaxDP=2.86D-03 DE=-6.64D-04 OVMax= 1.36D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.11D-05    CP:  9.87D-01  1.02D+00
 E= -2901.20012856943     Delta-E=       -0.000023284373 Rises=F Damp=F
 DIIS: error= 1.77D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20012856943     IErMin= 2 ErrMin= 1.19D-04
 ErrMax= 1.77D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-05 BMatP= 9.62D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03
 Coeff-Com: -0.529D-01 0.466D+00 0.586D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.528D-01 0.466D+00 0.587D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.63D-06 MaxDP=4.80D-04 DE=-2.33D-05 OVMax= 4.48D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.46D-06    CP:  9.87D-01  1.03D+00  9.88D-01
 E= -2901.20013615046     Delta-E=       -0.000007581032 Rises=F Damp=F
 DIIS: error= 7.34D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20013615046     IErMin= 4 ErrMin= 7.34D-05
 ErrMax= 7.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-06 BMatP= 5.90D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.195D-01 0.104D+00 0.281D+00 0.634D+00
 Coeff:     -0.195D-01 0.104D+00 0.281D+00 0.634D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.02D-06 MaxDP=3.02D-04 DE=-7.58D-06 OVMax= 4.06D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.81D-06    CP:  9.87D-01  1.03D+00  9.72D-01  1.13D+00
 E= -2901.20013752634     Delta-E=       -0.000001375876 Rises=F Damp=F
 DIIS: error= 5.90D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20013752634     IErMin= 5 ErrMin= 5.90D-05
 ErrMax= 5.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 7.37D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-02-0.416D-01 0.791D-02 0.322D+00 0.710D+00
 Coeff:      0.138D-02-0.416D-01 0.791D-02 0.322D+00 0.710D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.28D-06 MaxDP=2.12D-04 DE=-1.38D-06 OVMax= 3.30D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.57D-06    CP:  9.87D-01  1.03D+00  1.02D+00  1.20D+00  1.06D+00
 E= -2901.20013843999     Delta-E=       -0.000000913653 Rises=F Damp=F
 DIIS: error= 5.55D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20013843999     IErMin= 6 ErrMin= 5.55D-05
 ErrMax= 5.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-07 BMatP= 1.70D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.297D-02-0.294D-01-0.350D-01 0.420D-01 0.258D+00 0.761D+00
 Coeff:      0.297D-02-0.294D-01-0.350D-01 0.420D-01 0.258D+00 0.761D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.48D-06 MaxDP=1.42D-04 DE=-9.14D-07 OVMax= 3.17D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.06D-07    CP:  9.87D-01  1.03D+00  1.03D+00  1.27D+00  1.06D+00
                    CP:  1.59D+00
 E= -2901.20013912578     Delta-E=       -0.000000685787 Rises=F Damp=F
 DIIS: error= 5.17D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20013912578     IErMin= 7 ErrMin= 5.17D-05
 ErrMax= 5.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-07 BMatP= 5.61D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.403D-03 0.204D-01-0.908D-02-0.195D+00-0.353D+00 0.102D+00
 Coeff-Com:  0.144D+01
 Coeff:     -0.403D-03 0.204D-01-0.908D-02-0.195D+00-0.353D+00 0.102D+00
 Coeff:      0.144D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.52D-06 MaxDP=3.06D-04 DE=-6.86D-07 OVMax= 6.49D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.00D-06    CP:  9.87D-01  1.03D+00  1.03D+00  1.35D+00  1.27D+00
                    CP:  2.66D+00  2.25D+00
 E= -2901.20014037851     Delta-E=       -0.000001252732 Rises=F Damp=F
 DIIS: error= 4.40D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20014037851     IErMin= 8 ErrMin= 4.40D-05
 ErrMax= 4.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-07 BMatP= 4.20D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.460D-02 0.521D-01 0.524D-01-0.143D+00-0.462D+00-0.106D+01
 Coeff-Com:  0.447D+00 0.212D+01
 Coeff:     -0.460D-02 0.521D-01 0.524D-01-0.143D+00-0.462D+00-0.106D+01
 Coeff:      0.447D+00 0.212D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.89D-06 MaxDP=7.16D-04 DE=-1.25D-06 OVMax= 1.50D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.15D-06    CP:  9.87D-01  1.03D+00  1.04D+00  1.52D+00  1.65D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2901.20014248901     Delta-E=       -0.000002110499 Rises=F Damp=F
 DIIS: error= 2.56D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20014248901     IErMin= 9 ErrMin= 2.56D-05
 ErrMax= 2.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 3.08D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.247D-02 0.174D-01 0.406D-01 0.626D-01-0.187D-01-0.749D+00
 Coeff-Com: -0.879D+00 0.143D+01 0.110D+01
 Coeff:     -0.247D-02 0.174D-01 0.406D-01 0.626D-01-0.187D-01-0.749D+00
 Coeff:     -0.879D+00 0.143D+01 0.110D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.07D-06 MaxDP=6.32D-04 DE=-2.11D-06 OVMax= 1.29D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.08D-06    CP:  9.87D-01  1.03D+00  1.05D+00  1.67D+00  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.01D+00
 E= -2901.20014343126     Delta-E=       -0.000000942255 Rises=F Damp=F
 DIIS: error= 9.63D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20014343126     IErMin=10 ErrMin= 9.63D-06
 ErrMax= 9.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-08 BMatP= 1.56D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.940D-03-0.149D-01-0.843D-02 0.727D-01 0.186D+00 0.211D+00
 Coeff-Com: -0.472D+00-0.449D+00 0.376D+00 0.110D+01
 Coeff:      0.940D-03-0.149D-01-0.843D-02 0.727D-01 0.186D+00 0.211D+00
 Coeff:     -0.472D+00-0.449D+00 0.376D+00 0.110D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.55D-06 MaxDP=3.23D-04 DE=-9.42D-07 OVMax= 6.42D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.14D-07    CP:  9.87D-01  1.03D+00  1.06D+00  1.73D+00  2.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.50D+00  1.56D+00
 E= -2901.20014358924     Delta-E=       -0.000000157982 Rises=F Damp=F
 DIIS: error= 5.60D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20014358924     IErMin=11 ErrMin= 5.60D-06
 ErrMax= 5.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-09 BMatP= 3.18D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.405D-03-0.415D-02-0.463D-02-0.641D-02 0.444D-01 0.834D-01
 Coeff-Com:  0.618D-01-0.227D+00-0.546D-01 0.992D-01 0.101D+01
 Coeff:      0.405D-03-0.415D-02-0.463D-02-0.641D-02 0.444D-01 0.834D-01
 Coeff:      0.618D-01-0.227D+00-0.546D-01 0.992D-01 0.101D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.21D-07 MaxDP=4.40D-05 DE=-1.58D-07 OVMax= 8.60D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.93D-07    CP:  9.87D-01  1.03D+00  1.06D+00  1.74D+00  2.16D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.57D+00  1.60D+00
                    CP:  1.17D+00
 E= -2901.20014359821     Delta-E=       -0.000000008969 Rises=F Damp=F
 DIIS: error= 5.05D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.20014359821     IErMin=12 ErrMin= 5.05D-06
 ErrMax= 5.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 6.79D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-03 0.249D-02 0.905D-03-0.167D-01-0.297D-01-0.267D-01
 Coeff-Com:  0.108D+00 0.467D-01-0.817D-01-0.210D+00 0.124D+00 0.108D+01
 Coeff:     -0.128D-03 0.249D-02 0.905D-03-0.167D-01-0.297D-01-0.267D-01
 Coeff:      0.108D+00 0.467D-01-0.817D-01-0.210D+00 0.124D+00 0.108D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.74D-07 MaxDP=1.81D-05 DE=-8.97D-09 OVMax= 4.23D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.06D-07    CP:  9.87D-01  1.03D+00  1.06D+00  1.74D+00  2.17D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.59D+00  1.62D+00
                    CP:  1.31D+00  1.26D+00
 E= -2901.20014360314     Delta-E=       -0.000000004926 Rises=F Damp=F
 DIIS: error= 4.51D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.20014360314     IErMin=13 ErrMin= 4.51D-06
 ErrMax= 4.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 2.49D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.213D-03 0.266D-02 0.206D-02-0.296D-02-0.301D-01-0.411D-01
 Coeff-Com:  0.973D-02 0.109D+00-0.393D-02-0.108D+00-0.384D+00 0.405D+00
 Coeff-Com:  0.104D+01
 Coeff:     -0.213D-03 0.266D-02 0.206D-02-0.296D-02-0.301D-01-0.411D-01
 Coeff:      0.973D-02 0.109D+00-0.393D-02-0.108D+00-0.384D+00 0.405D+00
 Coeff:      0.104D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.38D-07 MaxDP=1.47D-05 DE=-4.93D-09 OVMax= 4.94D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.84D-08    CP:  9.87D-01  1.03D+00  1.06D+00  1.74D+00  2.17D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.60D+00  1.63D+00
                    CP:  1.36D+00  1.59D+00  1.76D+00
 E= -2901.20014360743     Delta-E=       -0.000000004296 Rises=F Damp=F
 DIIS: error= 3.87D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.20014360743     IErMin=14 ErrMin= 3.87D-06
 ErrMax= 3.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.85D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D-03-0.221D-02-0.484D-03 0.153D-01 0.257D-01 0.220D-01
 Coeff-Com: -0.966D-01-0.384D-01 0.729D-01 0.190D+00-0.125D+00-0.113D+01
 Coeff-Com: -0.263D-01 0.209D+01
 Coeff:      0.100D-03-0.221D-02-0.484D-03 0.153D-01 0.257D-01 0.220D-01
 Coeff:     -0.966D-01-0.384D-01 0.729D-01 0.190D+00-0.125D+00-0.113D+01
 Coeff:     -0.263D-01 0.209D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.67D-07 MaxDP=2.83D-05 DE=-4.30D-09 OVMax= 1.10D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.51D-08    CP:  9.87D-01  1.03D+00  1.06D+00  1.74D+00  2.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.62D+00  1.64D+00
                    CP:  1.46D+00  2.20D+00  3.00D+00  2.90D+00
 E= -2901.20014361412     Delta-E=       -0.000000006689 Rises=F Damp=F
 DIIS: error= 2.40D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.20014361412     IErMin=15 ErrMin= 2.40D-06
 ErrMax= 2.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-10 BMatP= 1.23D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.184D-03-0.276D-02-0.145D-02 0.899D-02 0.314D-01 0.359D-01
 Coeff-Com: -0.486D-01-0.865D-01 0.325D-01 0.148D+00 0.240D+00-0.841D+00
 Coeff-Com: -0.786D+00 0.105D+01 0.122D+01
 Coeff:      0.184D-03-0.276D-02-0.145D-02 0.899D-02 0.314D-01 0.359D-01
 Coeff:     -0.486D-01-0.865D-01 0.325D-01 0.148D+00 0.240D+00-0.841D+00
 Coeff:     -0.786D+00 0.105D+01 0.122D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.35D-07 MaxDP=2.49D-05 DE=-6.69D-09 OVMax= 9.92D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.56D-07    CP:  9.87D-01  1.03D+00  1.06D+00  1.75D+00  2.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.64D+00  1.65D+00
                    CP:  1.54D+00  2.65D+00  3.00D+00  3.00D+00  2.44D+00
 E= -2901.20014361742     Delta-E=       -0.000000003296 Rises=F Damp=F
 DIIS: error= 1.09D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.20014361742     IErMin=16 ErrMin= 1.09D-06
 ErrMax= 1.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 6.14D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.348D-04-0.184D-03-0.421D-03-0.306D-02 0.159D-02 0.570D-02
 Coeff-Com:  0.247D-01-0.188D-01-0.233D-01-0.313D-01 0.208D+00 0.164D+00
 Coeff-Com: -0.404D+00-0.547D+00 0.614D+00 0.101D+01
 Coeff:      0.348D-04-0.184D-03-0.421D-03-0.306D-02 0.159D-02 0.570D-02
 Coeff:      0.247D-01-0.188D-01-0.233D-01-0.313D-01 0.208D+00 0.164D+00
 Coeff:     -0.404D+00-0.547D+00 0.614D+00 0.101D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.36D-07 MaxDP=1.42D-05 DE=-3.30D-09 OVMax= 5.68D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.19D-08    CP:  9.87D-01  1.03D+00  1.06D+00  1.75D+00  2.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.64D+00  1.66D+00
                    CP:  1.59D+00  2.83D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.56D+00
 E= -2901.20014361812     Delta-E=       -0.000000000702 Rises=F Damp=F
 DIIS: error= 3.15D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.20014361812     IErMin=17 ErrMin= 3.15D-07
 ErrMax= 3.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-11 BMatP= 2.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.288D-04 0.529D-03 0.127D-03-0.280D-02-0.646D-02-0.493D-02
 Coeff-Com:  0.179D-01 0.121D-01-0.152D-01-0.405D-01 0.255D-01 0.239D+00
 Coeff-Com:  0.154D-01-0.424D+00-0.357D-01 0.371D+00 0.848D+00
 Coeff:     -0.288D-04 0.529D-03 0.127D-03-0.280D-02-0.646D-02-0.493D-02
 Coeff:      0.179D-01 0.121D-01-0.152D-01-0.405D-01 0.255D-01 0.239D+00
 Coeff:      0.154D-01-0.424D+00-0.357D-01 0.371D+00 0.848D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.45D-08 MaxDP=3.51D-06 DE=-7.02D-10 OVMax= 1.41D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.46D-08    CP:  9.87D-01  1.03D+00  1.06D+00  1.75D+00  2.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.65D+00  1.66D+00
                    CP:  1.60D+00  2.88D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  1.43D+00
 E= -2901.20014361827     Delta-E=       -0.000000000146 Rises=F Damp=F
 DIIS: error= 2.24D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.20014361827     IErMin=18 ErrMin= 2.24D-07
 ErrMax= 2.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-12 BMatP= 3.61D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.866D-05 0.108D-03 0.458D-04 0.101D-04-0.148D-02-0.122D-02
 Coeff-Com: -0.840D-03 0.475D-02 0.525D-03-0.140D-02-0.266D-01 0.176D-01
 Coeff-Com:  0.643D-01 0.564D-02-0.102D+00-0.864D-01 0.170D+00 0.957D+00
 Coeff:     -0.866D-05 0.108D-03 0.458D-04 0.101D-04-0.148D-02-0.122D-02
 Coeff:     -0.840D-03 0.475D-02 0.525D-03-0.140D-02-0.266D-01 0.176D-01
 Coeff:      0.643D-01 0.564D-02-0.102D+00-0.864D-01 0.170D+00 0.957D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.88D-09 MaxDP=7.75D-07 DE=-1.46D-10 OVMax= 3.10D-06

 Error on total polarization charges =  0.01189
 SCF Done:  E(UBHandHLYP) =  -2901.20014362     A.U. after   18 cycles
            NFock= 18  Conv=0.89D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896916848179D+03 PE=-1.072132559756D+04 EE= 2.989929391290D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Fri Feb 12 12:37:35 2021, MaxMem=   805306368 cpu:      3516.3
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   529
 NBasis=   529 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    529 NOA=    81 NOB=    80 NVA=   448 NVB=   449

 **** Warning!!: The largest alpha MO coefficient is  0.10080402D+03


 **** Warning!!: The largest beta MO coefficient is  0.10023743D+03

 Leave Link  801 at Fri Feb 12 12:37:36 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l1101.exe)
 Using compressed storage, NAtomX=    35.
 Will process     36 centers per pass.
 Leave Link 1101 at Fri Feb 12 12:37:36 2021, MaxMem=   805306368 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Feb 12 12:37:37 2021, MaxMem=   805306368 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    35.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=     805305984.
 G2DrvN: will do    36 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     251
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Feb 12 12:53:54 2021, MaxMem=   805306368 cpu:      3899.7
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=     805304956 using IRadAn=       2.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 108 IRICut=     270 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  108 NMatS0=    108 NMatT0=    0 NMatD0=  108 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   108 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    105 vectors produced by pass  0 Test12= 7.22D-14 1.00D-09 XBig12= 1.18D+02 2.58D+00.
 AX will form   105 AO Fock derivatives at one time.
    105 vectors produced by pass  1 Test12= 7.22D-14 1.00D-09 XBig12= 8.63D+00 3.94D-01.
    105 vectors produced by pass  2 Test12= 7.22D-14 1.00D-09 XBig12= 2.50D-01 7.03D-02.
    105 vectors produced by pass  3 Test12= 7.22D-14 1.00D-09 XBig12= 3.01D-03 6.05D-03.
    105 vectors produced by pass  4 Test12= 7.22D-14 1.00D-09 XBig12= 2.91D-05 4.92D-04.
    105 vectors produced by pass  5 Test12= 7.22D-14 1.00D-09 XBig12= 2.98D-07 3.33D-05.
     92 vectors produced by pass  6 Test12= 7.22D-14 1.00D-09 XBig12= 2.73D-09 3.31D-06.
     41 vectors produced by pass  7 Test12= 7.22D-14 1.00D-09 XBig12= 2.53D-11 3.77D-07.
      4 vectors produced by pass  8 Test12= 7.22D-14 1.00D-09 XBig12= 5.17D-13 3.37D-08.
      3 vectors produced by pass  9 Test12= 7.22D-14 1.00D-09 XBig12= 8.13D-15 5.40D-09.
      3 vectors produced by pass 10 Test12= 7.22D-14 1.00D-09 XBig12= 5.02D-15 4.21D-09.
      3 vectors produced by pass 11 Test12= 7.22D-14 1.00D-09 XBig12= 3.56D-15 5.11D-09.
      3 vectors produced by pass 12 Test12= 7.22D-14 1.00D-09 XBig12= 5.88D-15 4.71D-09.
      3 vectors produced by pass 13 Test12= 7.22D-14 1.00D-09 XBig12= 2.03D-15 2.48D-09.
      2 vectors produced by pass 14 Test12= 7.22D-14 1.00D-09 XBig12= 1.40D-15 2.11D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   784 with   108 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      168.19 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Feb 12 14:40:11 2021, MaxMem=   805306368 cpu:     22692.7
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     251
 Leave Link  701 at Fri Feb 12 14:40:54 2021, MaxMem=   805306368 cpu:       172.2
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Feb 12 14:40:54 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Feb 12 14:53:35 2021, MaxMem=   805306368 cpu:      3045.9
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l716.exe)
 Dipole        = 8.79942261D+00-5.62069803D+00-1.45487202D+00
 Polarizability= 1.71481872D+02 5.60766090D+00 1.78399660D+02
                -5.00440685D-01-2.13839184D+00 1.54685854D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000011258    0.000003196   -0.000005172
      2        6          -0.000000469    0.000005490    0.000008567
      3        1           0.000009594    0.000013459   -0.000003093
      4        1          -0.000006166    0.000010755    0.000001749
      5        1          -0.000002109    0.000013390   -0.000007627
      6        6          -0.000179375   -0.000090096   -0.000165599
      7        8           0.000190839    0.000080300    0.000196397
      8        8           0.000005223    0.000026946    0.000002273
      9        1          -0.000034020   -0.000010224   -0.000017370
     10        7           0.000006043   -0.000006048    0.000005888
     11        1           0.000010091    0.000013609   -0.000009607
     12        1          -0.000005558    0.000019900   -0.000003150
     13        1           0.000007928   -0.000025006   -0.000015250
     14        1           0.000002744   -0.000011196   -0.000002373
     15        6           0.000008105    0.000002189   -0.000006188
     16        6          -0.000004097   -0.000009829    0.000007767
     17        1          -0.000007414   -0.000016985   -0.000001752
     18        1          -0.000004422   -0.000006102   -0.000001484
     19        1          -0.000007176   -0.000013700   -0.000013995
     20        6           0.000069541   -0.000196531   -0.000032657
     21        7           0.000010070    0.000001505    0.000003313
     22        1          -0.000009915   -0.000004037    0.000003473
     23        8           0.000013077    0.000008163   -0.000001797
     24        1           0.000017678   -0.000016745    0.000000557
     25        8          -0.000099397    0.000220204    0.000036852
     26       29           0.000060959   -0.000015665    0.000004538
     27       17           0.000009419    0.000004645    0.000014860
     28        8          -0.000061868    0.000027793   -0.000020482
     29        1           0.000061244    0.000026737   -0.000030786
     30        8          -0.000098673    0.000052647    0.000023992
     31        1           0.000083476    0.000035148    0.000032655
     32        1          -0.000004950   -0.000008329    0.000005880
     33        1          -0.000005292    0.000006785   -0.000010686
     34        1          -0.000024986   -0.000067612    0.000018317
     35        1           0.000001112   -0.000074755   -0.000018011
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000220204 RMS     0.000054312
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Feb 12 14:53:35 2021, MaxMem=   805306368 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000284162 RMS     0.000036053
 Search for a local minimum.
 Step number   2 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .36053D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.05D-04 DEPred=-3.08D-04 R= 9.88D-01
 TightC=F SS=  1.41D+00  RLast= 1.04D-01 DXNew= 5.0454D-01 3.1164D-01
 Trust test= 9.88D-01 RLast= 1.04D-01 DXMaxT set to 3.12D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00036   0.00067   0.00152   0.00247   0.00252
     Eigenvalues ---    0.00308   0.00357   0.00432   0.00486   0.00534
     Eigenvalues ---    0.00786   0.00842   0.01030   0.01111   0.01372
     Eigenvalues ---    0.01584   0.02066   0.02298   0.02788   0.03391
     Eigenvalues ---    0.03524   0.03685   0.03776   0.03893   0.03971
     Eigenvalues ---    0.04256   0.04402   0.04648   0.04712   0.04752
     Eigenvalues ---    0.04791   0.04829   0.04856   0.05011   0.05078
     Eigenvalues ---    0.05328   0.05654   0.05768   0.05841   0.06158
     Eigenvalues ---    0.07103   0.07457   0.08378   0.08879   0.09503
     Eigenvalues ---    0.09980   0.11420   0.12662   0.13131   0.13310
     Eigenvalues ---    0.13766   0.13938   0.14301   0.14379   0.15152
     Eigenvalues ---    0.15625   0.15846   0.16937   0.16979   0.18542
     Eigenvalues ---    0.18743   0.20162   0.20779   0.22578   0.23724
     Eigenvalues ---    0.24446   0.26653   0.27110   0.29876   0.31430
     Eigenvalues ---    0.33457   0.34061   0.35566   0.35754   0.35892
     Eigenvalues ---    0.36070   0.36167   0.36306   0.36436   0.36607
     Eigenvalues ---    0.36882   0.37909   0.45250   0.45668   0.46475
     Eigenvalues ---    0.46630   0.47439   0.48056   0.50086   0.54317
     Eigenvalues ---    0.55591   0.56287   0.56407   0.56453   0.56515
     Eigenvalues ---    0.70632   0.91216   0.93983   1.09357
 RFO step:  Lambda=-2.45225085D-06 EMin= 3.56330195D-04
 Quintic linear search produced a step of  0.00360.
 Iteration  1 RMS(Cart)=  0.00282046 RMS(Int)=  0.00001486
 Iteration  2 RMS(Cart)=  0.00004072 RMS(Int)=  0.00000196
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000196
 ITry= 1 IFail=0 DXMaxC= 1.17D-02 DCOld= 1.00D+10 DXMaxT= 3.12D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87663  -0.00002  -0.00001   0.00000  -0.00002   2.87661
    R2        2.04598   0.00000  -0.00001  -0.00001  -0.00001   2.04597
    R3        2.04686   0.00001  -0.00001   0.00000   0.00000   2.04686
    R4        2.04863  -0.00001  -0.00001   0.00001   0.00000   2.04863
    R5        2.86333  -0.00002   0.00000  -0.00002  -0.00002   2.86331
    R6        2.81638  -0.00003   0.00000  -0.00008  -0.00008   2.81630
    R7        2.04645   0.00000  -0.00001   0.00004   0.00003   2.04647
    R8        2.26284   0.00028  -0.00005   0.00042   0.00037   2.26322
    R9        2.48409   0.00001  -0.00001  -0.00018  -0.00019   2.48390
   R10        1.81029   0.00004  -0.00002   0.00007   0.00005   1.81034
   R11        3.87308   0.00001   0.00003   0.00634   0.00637   3.87945
   R12        1.91839   0.00002  -0.00001   0.00004   0.00003   1.91841
   R13        1.92066   0.00000  -0.00001  -0.00001  -0.00002   1.92064
   R14        1.91695   0.00000  -0.00001   0.00001   0.00000   1.91695
   R15        2.87756   0.00001  -0.00001  -0.00004  -0.00005   2.87751
   R16        2.05032   0.00000  -0.00001  -0.00001  -0.00002   2.05030
   R17        2.05012   0.00000  -0.00001   0.00000   0.00000   2.05012
   R18        2.04699   0.00001  -0.00001   0.00004   0.00003   2.04702
   R19        2.87164   0.00002  -0.00001   0.00007   0.00006   2.87170
   R20        2.77907  -0.00001   0.00000  -0.00001  -0.00001   2.77906
   R21        2.05317   0.00000  -0.00001   0.00001   0.00000   2.05317
   R22        2.47871   0.00003  -0.00001  -0.00007  -0.00009   2.47862
   R23        2.27336   0.00025  -0.00004   0.00039   0.00035   2.27371
   R24        3.85901  -0.00001   0.00002  -0.00056  -0.00054   3.85847
   R25        1.91017   0.00001  -0.00001   0.00002   0.00001   1.91018
   R26        1.90679   0.00000  -0.00001   0.00000  -0.00001   1.90679
   R27        1.80668   0.00002  -0.00002   0.00006   0.00004   1.80672
   R28        4.27289   0.00000   0.00001  -0.00059  -0.00058   4.27231
   R29        3.92639   0.00008   0.00009   0.00216   0.00225   3.92865
   R30        3.92622   0.00007   0.00008   0.00212   0.00220   3.92842
   R31        1.80677   0.00005  -0.00002   0.00003   0.00001   1.80679
   R32        1.81337   0.00004  -0.00002  -0.00004  -0.00006   1.81331
   R33        1.80697   0.00006  -0.00002   0.00001  -0.00001   1.80696
   R34        1.80725   0.00004  -0.00002  -0.00001  -0.00003   1.80722
    A1        1.91985  -0.00001   0.00000   0.00001   0.00001   1.91986
    A2        1.91331   0.00000   0.00000   0.00004   0.00004   1.91335
    A3        1.94417  -0.00001   0.00000  -0.00008  -0.00008   1.94409
    A4        1.87939   0.00001   0.00000   0.00007   0.00008   1.87946
    A5        1.89734   0.00001   0.00000  -0.00007  -0.00007   1.89727
    A6        1.90855   0.00001   0.00000   0.00003   0.00003   1.90858
    A7        1.95230   0.00001  -0.00001   0.00011   0.00010   1.95240
    A8        1.93074  -0.00002   0.00000  -0.00006  -0.00005   1.93068
    A9        1.93073   0.00000   0.00000   0.00008   0.00008   1.93081
   A10        1.86584   0.00000   0.00001   0.00002   0.00003   1.86587
   A11        1.91646  -0.00001  -0.00001  -0.00028  -0.00029   1.91617
   A12        1.86470   0.00002   0.00000   0.00012   0.00013   1.86482
   A13        2.12898   0.00000   0.00000  -0.00004  -0.00004   2.12894
   A14        2.05198   0.00000  -0.00001  -0.00006  -0.00008   2.05191
   A15        2.10177   0.00001   0.00001   0.00012   0.00013   2.10190
   A16        2.00979   0.00002  -0.00002  -0.00015  -0.00017   2.00962
   A17        2.02070  -0.00003   0.00002   0.00067   0.00069   2.02139
   A18        2.22682   0.00002   0.00001   0.00054   0.00055   2.22737
   A19        1.95679   0.00001   0.00000   0.00002   0.00002   1.95681
   A20        1.94003  -0.00004  -0.00001  -0.00020  -0.00020   1.93983
   A21        1.93695  -0.00001   0.00000   0.00002   0.00002   1.93697
   A22        1.86588   0.00002   0.00000   0.00009   0.00010   1.86598
   A23        1.87284   0.00000   0.00001   0.00007   0.00007   1.87291
   A24        1.88783   0.00001   0.00000  -0.00001   0.00000   1.88782
   A25        1.94270   0.00001   0.00000   0.00007   0.00007   1.94276
   A26        1.95539   0.00000   0.00000   0.00004   0.00004   1.95542
   A27        1.90543  -0.00001   0.00000  -0.00006  -0.00006   1.90537
   A28        1.89776   0.00000   0.00000  -0.00002  -0.00002   1.89775
   A29        1.89667   0.00000   0.00000   0.00004   0.00004   1.89671
   A30        1.86342   0.00000   0.00000  -0.00008  -0.00007   1.86334
   A31        1.99348   0.00003   0.00001   0.00036   0.00036   1.99384
   A32        1.96367   0.00002   0.00000   0.00013   0.00014   1.96381
   A33        1.91254  -0.00002   0.00000  -0.00006  -0.00006   1.91248
   A34        1.88170  -0.00005   0.00000  -0.00017  -0.00017   1.88153
   A35        1.83306   0.00000  -0.00002  -0.00014  -0.00016   1.83290
   A36        1.87119   0.00000   0.00000  -0.00016  -0.00016   1.87103
   A37        2.06830   0.00003  -0.00001   0.00032   0.00031   2.06860
   A38        2.12840  -0.00002   0.00000  -0.00021  -0.00021   2.12818
   A39        2.08589   0.00000   0.00001  -0.00011  -0.00010   2.08579
   A40        1.99193  -0.00006   0.00001  -0.00039  -0.00038   1.99155
   A41        1.91167   0.00002   0.00000   0.00028   0.00028   1.91195
   A42        1.90288   0.00002   0.00000   0.00008   0.00008   1.90296
   A43        1.84513   0.00002   0.00000   0.00010   0.00010   1.84523
   A44        1.95592   0.00001  -0.00001  -0.00014  -0.00015   1.95577
   A45        1.84990  -0.00001   0.00000   0.00011   0.00011   1.85001
   A46        1.97755   0.00002  -0.00003   0.00014   0.00012   1.97767
   A47        1.54062  -0.00003  -0.00001  -0.00097  -0.00098   1.53964
   A48        1.52486   0.00004  -0.00001  -0.00033  -0.00034   1.52452
   A49        1.61550   0.00002   0.00001   0.00054   0.00055   1.61605
   A50        1.61669  -0.00003   0.00002   0.00081   0.00082   1.61751
   A51        1.95468   0.00000   0.00007   0.00203   0.00210   1.95678
   A52        1.97437  -0.00003   0.00005   0.00203   0.00208   1.97645
   A53        1.85791   0.00004   0.00000   0.00066   0.00065   1.85856
   A54        1.97457   0.00001   0.00008   0.00300   0.00307   1.97764
   A55        1.98870   0.00000   0.00008   0.00140   0.00148   1.99018
   A56        1.85631   0.00003   0.00000   0.00103   0.00101   1.85732
   A57        2.58472  -0.00007  -0.00009  -0.00434  -0.00444   2.58028
   A58        3.14155   0.00001   0.00001   0.00048   0.00049   3.14204
   A59        3.23218  -0.00001   0.00002   0.00135   0.00137   3.23356
   A60        3.05971  -0.00001   0.00000  -0.00009  -0.00009   3.05963
   A61        2.96710  -0.00003   0.00000  -0.00034  -0.00034   2.96676
    D1       -1.09832   0.00000   0.00000   0.00084   0.00084  -1.09748
    D2        3.10687   0.00001   0.00000   0.00077   0.00077   3.10764
    D3        1.04413   0.00000  -0.00001   0.00060   0.00060   1.04472
    D4        3.12147  -0.00001   0.00000   0.00072   0.00072   3.12219
    D5        1.04348   0.00001  -0.00001   0.00065   0.00065   1.04413
    D6       -1.01926   0.00000  -0.00001   0.00049   0.00047  -1.01879
    D7        1.00673   0.00000   0.00000   0.00070   0.00070   1.00743
    D8       -1.07127   0.00001  -0.00001   0.00064   0.00063  -1.07063
    D9       -3.13401   0.00000  -0.00001   0.00047   0.00046  -3.13355
   D10       -1.84485   0.00000  -0.00001  -0.00136  -0.00137  -1.84622
   D11        1.26456   0.00000   0.00000  -0.00093  -0.00094   1.26362
   D12        0.27111  -0.00003   0.00000  -0.00135  -0.00135   0.26976
   D13       -2.90267  -0.00003   0.00000  -0.00092  -0.00092  -2.90359
   D14        2.28779  -0.00001   0.00000  -0.00133  -0.00134   2.28645
   D15       -0.88599  -0.00001   0.00000  -0.00091  -0.00090  -0.88689
   D16       -2.89149   0.00000   0.00002   0.00027   0.00028  -2.89121
   D17        1.30437   0.00000   0.00002   0.00026   0.00028   1.30465
   D18       -0.79742   0.00001   0.00002   0.00039   0.00041  -0.79701
   D19        1.26213   0.00000   0.00002   0.00015   0.00017   1.26230
   D20       -0.82520  -0.00001   0.00002   0.00015   0.00017  -0.82503
   D21       -2.92699   0.00001   0.00002   0.00027   0.00030  -2.92670
   D22       -0.78889   0.00000   0.00002   0.00040   0.00043  -0.78846
   D23       -2.87622   0.00000   0.00003   0.00040   0.00043  -2.87579
   D24        1.30518   0.00001   0.00003   0.00053   0.00056   1.30574
   D25        0.09414  -0.00002  -0.00002  -0.00142  -0.00144   0.09270
   D26        3.01211   0.00000   0.00003   0.00317   0.00320   3.01531
   D27       -3.07911  -0.00002  -0.00002  -0.00100  -0.00102  -3.08013
   D28       -0.16114   0.00000   0.00003   0.00359   0.00362  -0.15752
   D29       -0.06511  -0.00006  -0.00006  -0.01009  -0.01015  -0.07526
   D30        2.82038  -0.00003  -0.00002  -0.00493  -0.00495   2.81543
   D31        1.01767  -0.00001   0.00003   0.00158   0.00162   1.01929
   D32       -1.13490   0.00001   0.00002   0.00143   0.00145  -1.13345
   D33        3.06842   0.00001   0.00002   0.00158   0.00160   3.07002
   D34       -1.11146  -0.00001   0.00004   0.00153   0.00156  -1.10990
   D35        3.01915   0.00001   0.00002   0.00137   0.00140   3.02054
   D36        0.93928   0.00000   0.00002   0.00153   0.00155   0.94083
   D37        3.11141   0.00000   0.00003   0.00164   0.00167   3.11308
   D38        0.95883   0.00001   0.00002   0.00148   0.00150   0.96033
   D39       -1.12103   0.00001   0.00002   0.00164   0.00165  -1.11938
   D40        0.74095  -0.00001  -0.00002  -0.00115  -0.00117   0.73978
   D41       -2.43829  -0.00001  -0.00002  -0.00129  -0.00131  -2.43959
   D42        2.93719   0.00001  -0.00001  -0.00085  -0.00086   2.93633
   D43       -0.24204   0.00001  -0.00001  -0.00099  -0.00100  -0.24304
   D44       -1.35487  -0.00001  -0.00001  -0.00117  -0.00119  -1.35606
   D45        1.74908  -0.00001  -0.00002  -0.00131  -0.00133   1.74775
   D46        2.76408   0.00002  -0.00002   0.00122   0.00120   2.76528
   D47        0.69962   0.00002  -0.00002   0.00114   0.00112   0.70074
   D48       -1.31737   0.00000  -0.00002   0.00081   0.00078  -1.31659
   D49        0.55032  -0.00001  -0.00003   0.00080   0.00076   0.55109
   D50       -1.51414  -0.00001  -0.00003   0.00071   0.00068  -1.51345
   D51        2.75206  -0.00002  -0.00003   0.00038   0.00035   2.75240
   D52       -1.41527   0.00001  -0.00002   0.00112   0.00110  -1.41417
   D53        2.80345   0.00001  -0.00001   0.00104   0.00102   2.80447
   D54        0.78646  -0.00001  -0.00002   0.00070   0.00069   0.78714
   D55       -0.04809   0.00000  -0.00001   0.00007   0.00005  -0.04804
   D56        3.13020   0.00000  -0.00001   0.00020   0.00020   3.13040
   D57        1.11853   0.00002   0.00001   0.00060   0.00061   1.11913
   D58       -2.20433  -0.00002   0.00001   0.00014   0.00014  -2.20419
   D59       -3.06262   0.00002   0.00001   0.00079   0.00080  -3.06181
   D60       -0.10229  -0.00002   0.00001   0.00033   0.00034  -0.10195
   D61       -1.05517   0.00003   0.00001   0.00091   0.00092  -1.05426
   D62        1.90515  -0.00001   0.00001   0.00045   0.00046   1.90561
   D63       -2.67132   0.00002   0.00007   0.00137   0.00144  -2.66988
   D64        1.51217  -0.00001  -0.00001  -0.00243  -0.00244   1.50973
   D65        0.38972   0.00001   0.00007   0.00120   0.00127   0.39099
   D66       -1.70997  -0.00002  -0.00001  -0.00260  -0.00261  -1.71258
   D67       -0.04579  -0.00002  -0.00002  -0.00968  -0.00970  -0.05549
   D68        2.06184   0.00002   0.00010  -0.00418  -0.00407   2.05777
   D69       -2.12850  -0.00004  -0.00011  -0.01358  -0.01369  -2.14219
   D70       -0.02087   0.00000   0.00002  -0.00808  -0.00806  -0.02893
   D71        2.62406  -0.00003  -0.00009  -0.01071  -0.01080   2.61327
   D72       -1.53579   0.00002   0.00002  -0.00588  -0.00586  -1.54165
   D73       -0.43565  -0.00002  -0.00009  -0.01062  -0.01071  -0.44636
   D74        1.68768   0.00003   0.00002  -0.00579  -0.00577   1.68191
   D75        0.11312  -0.00004   0.00006   0.00828   0.00835   0.12146
   D76       -2.04090  -0.00005  -0.00005   0.00397   0.00392  -2.03698
         Item               Value     Threshold  Converged?
 Maximum Force            0.000284     0.000450     YES
 RMS     Force            0.000036     0.000300     YES
 Maximum Displacement     0.011687     0.001800     NO 
 RMS     Displacement     0.002815     0.001200     NO 
 Predicted change in Energy=-1.234925D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Feb 12 14:53:36 2021, MaxMem=   805306368 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.513909   -1.991988   -0.101294
      2          6           0       -4.090083   -0.530352   -0.135910
      3          1           0       -4.401414   -2.433516   -1.083433
      4          1           0       -5.559519   -2.061215    0.172796
      5          1           0       -3.918961   -2.559507    0.605251
      6          6           0       -2.624646   -0.375967   -0.488724
      7          8           0       -1.802454   -0.081921    0.330963
      8          8           0       -2.270114   -0.612835   -1.732069
      9          1           0       -2.993364   -0.789507   -2.334933
     10          7           0       -4.283722    0.104010    1.198689
     11          1           0       -4.697092    0.026336   -0.839056
     12          1           0       -4.234286    1.116876    1.151242
     13          1           0       -3.568033   -0.196539    1.854776
     14          1           0       -5.189591   -0.136108    1.586970
     15          6           0        3.046548   -2.811429    0.622264
     16          6           0        2.427364   -1.613233   -0.084556
     17          1           0        3.283414   -2.580591    1.655596
     18          1           0        3.948234   -3.155206    0.126545
     19          1           0        2.345472   -3.636981    0.603233
     20          6           0        3.303175   -0.371373   -0.090610
     21          7           0        1.121474   -1.239748    0.479238
     22          1           0        2.268681   -1.850930   -1.132783
     23          8           0        4.585122   -0.510233   -0.330819
     24          1           0        4.852688   -1.421327   -0.442166
     25          8           0        2.847964    0.729304    0.079585
     26         29           0        0.567098    0.687235    0.093997
     27         17           0        0.131519    2.867579   -0.315422
     28          8           0        0.517592    0.200420   -1.926546
     29          1           0        0.681263    0.959853   -2.483879
     30          8           0        0.298143    0.917498    2.142456
     31          1           0        0.459873    1.809207    2.447449
     32          1           0        1.152580   -1.319708    1.486414
     33          1           0        0.427266   -1.903009    0.168922
     34          1           0       -0.576256    0.681276    2.449397
     35          1           0       -0.323281   -0.167049   -2.207017
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.522237   0.000000
     3  H    1.082682   2.148665   0.000000
     4  H    1.083152   2.144314   1.748693   0.000000
     5  H    1.084088   2.167042   1.760763   1.768260   0.000000
     6  C    2.516136   1.515196   2.782821   3.448354   2.764033
     7  O    3.344725   2.377458   3.779564   4.249489   3.270056
     8  O    3.097758   2.422151   2.877160   4.067739   3.459956
     9  H    2.957561   2.470964   2.500325   3.806718   3.554478
    10  N    2.477125   1.490323   3.414816   2.714464   2.753097
    11  H    2.156729   1.082948   2.489582   2.474973   3.062368
    12  H    3.363342   2.095451   4.198451   3.579645   3.730058
    13  H    2.818604   2.084897   3.785718   3.205009   2.695938
    14  H    2.598282   2.081504   3.609759   2.417182   2.907084
    15  C    7.639080   7.530581   7.650122   8.650389   6.970084
    16  C    6.951619   6.606995   6.950023   8.003575   6.453457
    17  H    8.014447   7.860117   8.159687   8.981420   7.278590
    18  H    8.544756   8.460100   8.467674   9.570597   7.904225
    19  H    7.088968   7.184278   7.057878   8.072000   6.356420
    20  C    7.983315   7.395106   8.037340   9.026200   7.578351
    21  N    5.714930   5.295468   5.862535   6.738277   5.211874
    22  H    6.862026   6.570507   6.695671   7.939110   6.466047
    23  O    9.221749   8.677418   9.220807  10.274868   8.797453
    24  H    9.390154   8.992262   9.331353  10.449961   8.906984
    25  O    7.850816   7.054762   7.994343   8.858975   7.542140
    26  Cu   5.747435   4.819203   5.984274   6.715327   5.561245
    27  Cl   6.726161   5.422185   7.017046   7.544487   6.834274
    28  O    5.783960   4.997107   5.643144   6.815681   5.806048
    29  H    6.432720   5.522628   6.269753   7.425101   6.564349
    30  O    6.054367   5.152062   6.612222   6.860356   5.677722
    31  H    6.758971   5.731438   7.355266   7.509147   6.453956
    32  H    5.922996   5.544415   6.220252   6.879513   5.294722
    33  H    4.949358   4.731126   5.016571   5.988876   4.417133
    34  H    5.399766   4.527564   6.067508   6.126751   5.007717
    35  H    5.032478   4.313963   4.799008   6.055540   5.153797
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.197643   0.000000
     8  O    1.314423   2.180980   0.000000
     9  H    1.927553   3.004321   0.957992   0.000000
    10  N    2.414595   2.635186   3.627371   3.866508   0.000000
    11  H    2.140003   3.124035   2.663876   2.409552   2.080700
    12  H    2.740257   2.832628   3.894015   4.162644   1.015181
    13  H    2.532620   2.335041   3.837102   4.270307   1.016361
    14  H    3.308319   3.612919   4.445968   4.542210   1.014405
    15  C    6.271221   5.572064   6.216398   7.022373   7.909798
    16  C    5.216990   4.517624   5.077538   5.926804   7.045162
    17  H    6.660604   5.819283   6.796324   7.650506   8.042225
    18  H    7.162784   6.523594   6.970363   7.735709   8.918356
    19  H    6.043894   5.469723   5.991889   6.726373   7.635168
    20  C    5.941177   5.131175   5.815002   6.697628   7.710336
    21  N    3.964402   3.148317   4.097044   5.005414   5.615998
    22  H    5.151211   4.673979   4.742646   5.500991   7.224370
    23  O    7.212747   6.436034   6.997735   7.843973   9.020703
    24  H    7.550197   6.832470   7.283668   8.095819   9.407074
    25  O    5.611956   4.727332   5.592687   6.500599   7.245986
    26  Cu   3.414263   2.502505   3.615864   4.556024   5.009086
    27  Cl   4.259938   3.585752   4.459598   5.217048   5.424408
    28  O    3.503315   3.249412   2.910414   3.670632   5.729659
    29  H    4.085841   3.895828   3.427709   4.072508   6.240580
    30  O    4.139909   2.948364   4.893853   5.813337   4.748256
    31  H    4.786476   3.629601   5.548647   6.445877   5.193148
    32  H    4.365691   3.405791   4.751120   5.663273   5.627001
    33  H    3.475417   2.883448   3.543188   4.382909   5.223213
    34  H    3.734463   2.563941   4.693456   5.558365   3.955099
    35  H    2.879663   2.938800   2.052915   2.744660   5.230430
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.316194   0.000000
    13  H    2.929365   1.632149   0.000000
    14  H    2.480835   1.634758   1.644634   0.000000
    15  C    8.375699   8.289870   7.218686   8.713323   0.000000
    16  C    7.349512   7.304674   6.458546   7.936869   1.522714
    17  H    8.758301   8.392941   7.257114   8.818845   1.084973
    18  H    9.262627   9.287321   8.260434   9.733840   1.084876
    19  H    8.068321   8.135889   6.955037   8.366661   1.083238
    20  C    8.045037   7.782699   7.143431   8.660063   2.554980
    21  N    6.098900   5.889773   4.997186   6.501894   2.489287
    22  H    7.220277   7.504214   6.762378   8.121791   2.146585
    23  O    9.311591   9.089882   8.446844   9.968094   2.927641
    24  H    9.667034   9.568413   8.813887  10.325529   2.515459
    25  O    7.633213   7.173348   6.721124   8.223347   3.587580
    26  Cu   5.386936   4.935144   4.580471   6.003859   4.320578
    27  Cl   5.626930   4.927101   5.271174   6.399644   6.451960
    28  O    5.329716   5.735243   5.581067   6.710438   4.686501
    29  H    5.701193   6.115667   6.182046   7.227715   5.428193
    30  O    5.885232   4.643831   4.033752   5.615503   4.875409
    31  H    6.369775   4.918801   4.538536   6.036648   5.601113
    32  H    6.437260   5.921791   4.866353   6.452453   2.561075
    33  H    5.567535   5.640455   4.660103   6.056557   2.809161
    34  H    5.312641   3.905911   3.174093   4.763901   5.353701
    35  H    4.586823   5.312470   5.198793   6.170597   5.133549
                   16         17         18         19         20
    16  C    0.000000
    17  H    2.167194   0.000000
    18  H    2.176072   1.763566   0.000000
    19  H    2.138998   1.761579   1.740168   0.000000
    20  C    1.519638   2.816073   2.865830   3.473155   0.000000
    21  N    1.470613   2.802796   3.432775   2.694489   2.416324
    22  H    1.086490   3.055674   2.471425   2.491912   2.084560
    23  O    2.435812   3.150662   2.758748   3.957908   1.311629
    24  H    2.459047   2.864807   2.036616   3.505440   1.904464
    25  O    2.385650   3.691725   4.037601   4.426189   1.203193
    26  Cu   2.963886   4.527212   5.118349   4.703273   2.939532
    27  Cl   5.040028   6.595598   7.143990   6.932158   4.538805
    28  O    3.213953   5.311830   5.219647   4.946369   3.384832
    29  H    3.927645   6.036654   5.866953   5.781932   3.791349
    30  O    3.987199   4.624446   5.828720   5.225326   3.959544
    31  H    4.689900   5.279180   6.496203   6.051246   4.391018
    32  H    2.044303   2.481713   3.610260   2.751864   2.830442
    33  H    2.036814   3.290425   3.737246   2.621983   3.268657
    34  H    4.550540   5.115364   6.370655   5.531018   4.754964
    35  H    3.763288   5.809751   5.711430   5.201939   4.203821
                   21         22         23         24         25
    21  N    0.000000
    22  H    2.070806   0.000000
    23  O    3.631149   2.794014   0.000000
    24  H    3.847585   2.708985   0.956076   0.000000
    25  O    2.649086   2.909125   2.173155   2.986027   0.000000
    26  Cu   2.041814   3.292818   4.214133   4.806223   2.281299
    27  Cl   4.299027   5.244031   5.589672   6.379672   3.479558
    28  O    2.868197   2.811478   4.426757   4.860710   3.120082
    29  H    3.716463   3.499409   4.694352   5.219138   3.364386
    30  O    2.845677   4.719576   5.151087   5.735351   3.285185
    31  H    3.688861   5.430142   5.487828   6.171146   3.532131
    32  H    1.010824   2.896217   3.967358   4.173793   3.008645
    33  H    1.009027   2.255650   4.413313   4.493307   3.577266
    34  H    3.233287   5.228551   5.982400   6.500423   4.164564
    35  H    3.233259   3.272262   5.265958   5.610576   4.011083
                   26         27         28         29         30
    26  Cu   0.000000
    27  Cl   2.260809   0.000000
    28  O    2.078950   3.139827   0.000000
    29  H    2.594764   2.940041   0.956111   0.000000
    30  O    2.078831   3.141933   4.137527   4.642364   0.000000
    31  H    2.609416   2.976814   4.660832   5.008833   0.956203
    32  H    2.511858   4.671462   3.789762   4.602366   2.483051
    33  H    2.595098   4.804225   2.970448   3.911247   3.444817
    34  H    2.618244   3.595148   4.536144   5.098644   0.956340
    35  H    2.610985   3.604712   0.959565   1.534819   4.525519
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.345675   0.000000
    33  H    4.355835   1.613105   0.000000
    34  H    1.531599   2.814275   3.589729   0.000000
    35  H    5.116930   4.141042   3.036769   4.739815   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 8.50D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.504009   -2.003898    0.097955
      2          6           0        4.083863   -0.541224    0.133590
      3          1           0        4.390475   -2.445805    1.079804
      4          1           0        5.549421   -2.075569   -0.176260
      5          1           0        3.907583   -2.569441   -0.608929
      6          6           0        2.618845   -0.383392    0.486618
      7          8           0        1.797335   -0.086725   -0.332808
      8          8           0        2.263809   -0.620208    1.729829
      9          1           0        2.986656   -0.799106    2.332520
     10          7           0        4.278999    0.093551   -1.200594
     11          1           0        4.692322    0.013459    0.837067
     12          1           0        4.232115    1.106506   -1.152459
     13          1           0        3.562510   -0.204753   -1.856830
     14          1           0        5.184233   -0.148582   -1.589105
     15          6           0       -3.058539   -2.803829   -0.625592
     16          6           0       -2.436291   -1.607673    0.081991
     17          1           0       -3.294899   -2.571697   -1.658750
     18          1           0       -3.961050   -3.145672   -0.130039
     19          1           0       -2.359540   -3.631154   -0.607172
     20          6           0       -3.308975   -0.363618    0.088950
     21          7           0       -1.129507   -1.237092   -0.481648
     22          1           0       -2.278130   -1.846476    1.130045
     23          8           0       -4.591250   -0.499415    0.329161
     24          1           0       -4.861098   -1.409908    0.439912
     25          8           0       -2.851009    0.736026   -0.080534
     26         29           0       -0.570257    0.688229   -0.095146
     27         17           0       -0.129165    2.867193    0.315715
     28          8           0       -0.521828    0.199925    1.925064
     29          1           0       -0.683548    0.959391    2.482923
     30          8           0       -0.300873    0.919200   -2.143468
     31          1           0       -0.460382    1.811519   -2.447846
     32          1           0       -1.160888   -1.316293   -1.488876
     33          1           0       -0.436947   -1.902308   -0.171832
     34          1           0        0.572906    0.680987   -2.450634
     35          1           0        0.318138   -0.169848    2.205224
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5746009      0.2270708      0.1962422
 Leave Link  202 at Fri Feb 12 14:53:36 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1933.2731556117 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2636
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.54D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     177
 GePol: Fraction of low-weight points (<1% of avg)   =       6.71%
 GePol: Cavity surface area                          =    349.974 Ang**2
 GePol: Cavity volume                                =    366.088 Ang**3
 Leave Link  301 at Fri Feb 12 14:53:36 2021, MaxMem=   805306368 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.23D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           0 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   533   541   541   541   541 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Fri Feb 12 14:53:37 2021, MaxMem=   805306368 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Feb 12 14:53:37 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l401.exe)
 Initial guess from the checkpoint file:  "Ala_RR_H_Neu_CuCl_H2O_6311.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000114   -0.000008   -0.000074 Ang=   0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Fri Feb 12 14:53:38 2021, MaxMem=   805306368 cpu:         3.7
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20845488.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.11D-15 for    601.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.11D-15 for   2282   1273.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2633.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.45D-08 for   2420   2410.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.88D-15 for    601.
 Iteration    2 A*A^-1 deviation from orthogonality  is 4.15D-15 for   2315   1315.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for     60.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.24D-16 for   2628    648.
 E= -2901.20011273208    
 DIIS: error= 1.09D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.20011273208     IErMin= 1 ErrMin= 1.09D-04
 ErrMax= 1.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 1.03D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.434 Goal=   None    Shift=    0.000
 Gap=     0.432 Goal=   None    Shift=    0.000
 RMSDP=7.65D-05 MaxDP=1.78D-02              OVMax= 1.37D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.86D-05    CP:  9.97D-01
 E= -2901.20014389580     Delta-E=       -0.000031163720 Rises=F Damp=F
 DIIS: error= 2.34D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20014389580     IErMin= 2 ErrMin= 2.34D-05
 ErrMax= 2.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-06 BMatP= 1.03D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D+00 0.113D+01
 Coeff:     -0.126D+00 0.113D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.76D-06 MaxDP=3.53D-04 DE=-3.12D-05 OVMax= 3.56D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.37D-06    CP:  9.97D-01  1.04D+00
 E= -2901.20014495703     Delta-E=       -0.000001061236 Rises=F Damp=F
 DIIS: error= 8.62D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20014495703     IErMin= 3 ErrMin= 8.62D-06
 ErrMax= 8.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-07 BMatP= 2.29D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.417D-01 0.304D+00 0.737D+00
 Coeff:     -0.417D-01 0.304D+00 0.737D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.20D-06 MaxDP=1.64D-04 DE=-1.06D-06 OVMax= 6.68D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.03D-06    CP:  9.97D-01  1.03D+00  1.04D+00
 E= -2901.20014501520     Delta-E=       -0.000000058169 Rises=F Damp=F
 DIIS: error= 8.33D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20014501520     IErMin= 4 ErrMin= 8.33D-06
 ErrMax= 8.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 3.12D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.322D-02-0.683D-01 0.412D+00 0.653D+00
 Coeff:      0.322D-02-0.683D-01 0.412D+00 0.653D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.23D-07 MaxDP=6.37D-05 DE=-5.82D-08 OVMax= 5.59D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.06D-07    CP:  9.97D-01  1.03D+00  1.10D+00  9.50D-01
 E= -2901.20014504915     Delta-E=       -0.000000033951 Rises=F Damp=F
 DIIS: error= 7.70D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20014504915     IErMin= 5 ErrMin= 7.70D-06
 ErrMax= 7.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-08 BMatP= 1.60D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.500D-02-0.607D-01 0.153D+00 0.331D+00 0.572D+00
 Coeff:      0.500D-02-0.607D-01 0.153D+00 0.331D+00 0.572D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.23D-07 MaxDP=4.00D-05 DE=-3.40D-08 OVMax= 3.39D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.55D-07    CP:  9.97D-01  1.03D+00  1.12D+00  9.72D-01  1.14D+00
 E= -2901.20014506007     Delta-E=       -0.000000010915 Rises=F Damp=F
 DIIS: error= 7.38D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20014506007     IErMin= 6 ErrMin= 7.38D-06
 ErrMax= 7.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-09 BMatP= 2.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.785D-03-0.338D-02-0.462D-01-0.485D-01 0.171D+00 0.926D+00
 Coeff:      0.785D-03-0.338D-02-0.462D-01-0.485D-01 0.171D+00 0.926D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.14D-07 MaxDP=2.67D-05 DE=-1.09D-08 OVMax= 5.30D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.19D-07    CP:  9.97D-01  1.03D+00  1.13D+00  1.01D+00  1.39D+00
                    CP:  1.84D+00
 E= -2901.20014507412     Delta-E=       -0.000000014054 Rises=F Damp=F
 DIIS: error= 6.78D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20014507412     IErMin= 7 ErrMin= 6.78D-06
 ErrMax= 6.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-09 BMatP= 9.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.314D-02 0.393D-01-0.103D+00-0.222D+00-0.319D+00 0.180D+00
 Coeff-Com:  0.143D+01
 Coeff:     -0.314D-02 0.393D-01-0.103D+00-0.222D+00-0.319D+00 0.180D+00
 Coeff:      0.143D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.65D-07 MaxDP=5.05D-05 DE=-1.41D-08 OVMax= 9.54D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.37D-07    CP:  9.97D-01  1.03D+00  1.13D+00  1.09D+00  1.82D+00
                    CP:  3.00D+00  2.58D+00
 E= -2901.20014509647     Delta-E=       -0.000000022348 Rises=F Damp=F
 DIIS: error= 5.71D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.20014509647     IErMin= 8 ErrMin= 5.71D-06
 ErrMax= 5.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-09 BMatP= 6.94D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.307D-02 0.296D-01 0.342D-02-0.799D-01-0.385D+00-0.125D+01
 Coeff-Com:  0.951D+00 0.173D+01
 Coeff:     -0.307D-02 0.296D-01 0.342D-02-0.799D-01-0.385D+00-0.125D+01
 Coeff:      0.951D+00 0.173D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.24D-07 MaxDP=1.03D-04 DE=-2.23D-08 OVMax= 1.95D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.27D-07    CP:  9.97D-01  1.03D+00  1.14D+00  1.20D+00  2.57D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2901.20014513023     Delta-E=       -0.000000033763 Rises=F Damp=F
 DIIS: error= 3.52D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.20014513023     IErMin= 9 ErrMin= 3.52D-06
 ErrMax= 3.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-09 BMatP= 5.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-02-0.184D-01 0.993D-01 0.150D+00 0.890D-01-0.932D+00
 Coeff-Com: -0.723D+00 0.962D+00 0.137D+01
 Coeff:      0.102D-02-0.184D-01 0.993D-01 0.150D+00 0.890D-01-0.932D+00
 Coeff:     -0.723D+00 0.962D+00 0.137D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.98D-07 MaxDP=1.14D-04 DE=-3.38D-08 OVMax= 2.15D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.84D-07    CP:  9.97D-01  1.03D+00  1.16D+00  1.29D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.17D+00
 E= -2901.20014514886     Delta-E=       -0.000000018628 Rises=F Damp=F
 DIIS: error= 1.08D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.20014514886     IErMin=10 ErrMin= 1.08D-06
 ErrMax= 1.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-10 BMatP= 2.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-02-0.185D-01 0.434D-01 0.950D-01 0.159D+00 0.636D-02
 Coeff-Com: -0.640D+00-0.127D+00 0.585D+00 0.896D+00
 Coeff:      0.149D-02-0.185D-01 0.434D-01 0.950D-01 0.159D+00 0.636D-02
 Coeff:     -0.640D+00-0.127D+00 0.585D+00 0.896D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.85D-07 MaxDP=4.06D-05 DE=-1.86D-08 OVMax= 7.62D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.38D-08    CP:  9.97D-01  1.03D+00  1.17D+00  1.32D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.59D+00  1.41D+00
 E= -2901.20014515075     Delta-E=       -0.000000001894 Rises=F Damp=F
 DIIS: error= 3.51D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.20014515075     IErMin=11 ErrMin= 3.51D-07
 ErrMax= 3.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-11 BMatP= 5.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.163D-03-0.116D-02-0.555D-02-0.350D-02 0.204D-01 0.140D+00
 Coeff-Com: -0.128D-01-0.181D+00-0.926D-01 0.194D+00 0.942D+00
 Coeff:      0.163D-03-0.116D-02-0.555D-02-0.350D-02 0.204D-01 0.140D+00
 Coeff:     -0.128D-01-0.181D+00-0.926D-01 0.194D+00 0.942D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.63D-08 MaxDP=6.96D-06 DE=-1.89D-09 OVMax= 1.30D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.81D-08    CP:  9.97D-01  1.03D+00  1.17D+00  1.32D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.65D+00  1.50D+00
                    CP:  1.25D+00
 E= -2901.20014515087     Delta-E=       -0.000000000117 Rises=F Damp=F
 DIIS: error= 3.02D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.20014515087     IErMin=12 ErrMin= 3.02D-07
 ErrMax= 3.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 5.19D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-03 0.259D-02-0.879D-02-0.174D-01-0.151D-01 0.414D-01
 Coeff-Com:  0.106D+00-0.499D-01-0.124D+00-0.722D-01 0.343D+00 0.795D+00
 Coeff:     -0.183D-03 0.259D-02-0.879D-02-0.174D-01-0.151D-01 0.414D-01
 Coeff:      0.106D+00-0.499D-01-0.124D+00-0.722D-01 0.343D+00 0.795D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.41D-08 MaxDP=1.98D-06 DE=-1.17D-10 OVMax= 2.60D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.46D-09    CP:  9.97D-01  1.03D+00  1.17D+00  1.32D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.66D+00  1.51D+00
                    CP:  1.36D+00  1.25D+00
 E= -2901.20014515083     Delta-E=        0.000000000040 Rises=F Damp=F
 DIIS: error= 2.71D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2901.20014515087     IErMin=13 ErrMin= 2.71D-07
 ErrMax= 2.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-12 BMatP= 1.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.468D-04 0.538D-03-0.601D-03-0.240D-02-0.391D-02-0.130D-01
 Coeff-Com:  0.201D-01 0.131D-01-0.671D-02-0.347D-01-0.693D-01 0.112D+00
 Coeff-Com:  0.985D+00
 Coeff:     -0.468D-04 0.538D-03-0.601D-03-0.240D-02-0.391D-02-0.130D-01
 Coeff:      0.201D-01 0.131D-01-0.671D-02-0.347D-01-0.693D-01 0.112D+00
 Coeff:      0.985D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.00D-09 MaxDP=4.20D-07 DE= 4.00D-11 OVMax= 1.19D-06

 Error on total polarization charges =  0.01189
 SCF Done:  E(UBHandHLYP) =  -2901.20014515     A.U. after   13 cycles
            NFock= 13  Conv=0.50D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896914488403D+03 PE=-1.072132258589D+04 EE= 2.989934796728D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Fri Feb 12 15:04:28 2021, MaxMem=   805306368 cpu:      2585.0
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   529
 NBasis=   529 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    529 NOA=    81 NOB=    80 NVA=   448 NVB=   449

 **** Warning!!: The largest alpha MO coefficient is  0.10061002D+03


 **** Warning!!: The largest beta MO coefficient is  0.10001198D+03

 Leave Link  801 at Fri Feb 12 15:04:28 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l1101.exe)
 Using compressed storage, NAtomX=    35.
 Will process     36 centers per pass.
 Leave Link 1101 at Fri Feb 12 15:04:29 2021, MaxMem=   805306368 cpu:         5.1
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Feb 12 15:04:29 2021, MaxMem=   805306368 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    35.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=     805305984.
 G2DrvN: will do    36 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     251
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Feb 12 15:20:43 2021, MaxMem=   805306368 cpu:      3886.8
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=     805304956 using IRadAn=       2.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 108 IRICut=     270 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  108 NMatS0=    108 NMatT0=    0 NMatD0=  108 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   108 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    105 vectors produced by pass  0 Test12= 7.22D-14 1.00D-09 XBig12= 1.18D+02 2.58D+00.
 AX will form   105 AO Fock derivatives at one time.
    105 vectors produced by pass  1 Test12= 7.22D-14 1.00D-09 XBig12= 8.63D+00 3.94D-01.
    105 vectors produced by pass  2 Test12= 7.22D-14 1.00D-09 XBig12= 2.50D-01 7.01D-02.
    105 vectors produced by pass  3 Test12= 7.22D-14 1.00D-09 XBig12= 3.01D-03 6.05D-03.
    105 vectors produced by pass  4 Test12= 7.22D-14 1.00D-09 XBig12= 2.91D-05 4.93D-04.
    105 vectors produced by pass  5 Test12= 7.22D-14 1.00D-09 XBig12= 2.98D-07 3.33D-05.
     92 vectors produced by pass  6 Test12= 7.22D-14 1.00D-09 XBig12= 2.72D-09 3.27D-06.
     40 vectors produced by pass  7 Test12= 7.22D-14 1.00D-09 XBig12= 2.51D-11 3.76D-07.
      4 vectors produced by pass  8 Test12= 7.22D-14 1.00D-09 XBig12= 5.14D-13 3.16D-08.
      3 vectors produced by pass  9 Test12= 7.22D-14 1.00D-09 XBig12= 8.24D-15 4.94D-09.
      3 vectors produced by pass 10 Test12= 7.22D-14 1.00D-09 XBig12= 1.02D-15 2.49D-09.
      2 vectors produced by pass 11 Test12= 7.22D-14 1.00D-09 XBig12= 1.07D-15 2.50D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   774 with   108 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      168.20 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Feb 12 16:51:34 2021, MaxMem=   805306368 cpu:     21796.6
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     251
 Leave Link  701 at Fri Feb 12 16:52:17 2021, MaxMem=   805306368 cpu:       171.0
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Feb 12 16:52:17 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Feb 12 17:09:50 2021, MaxMem=   805306368 cpu:      3035.3
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l716.exe)
 Dipole        = 8.78876510D+00-5.62460275D+00-1.45814886D+00
 Polarizability= 1.71513966D+02 5.59540551D+00 1.78393876D+02
                -4.72612016D-01-2.15207871D+00 1.54679440D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001103    0.000001948   -0.000001398
      2        6          -0.000001826    0.000005393   -0.000002358
      3        1          -0.000001858    0.000004819   -0.000002594
      4        1          -0.000000412    0.000002288   -0.000005313
      5        1          -0.000001891   -0.000000789   -0.000003336
      6        6           0.000000309    0.000002362   -0.000000799
      7        8           0.000001340   -0.000001565    0.000000603
      8        8           0.000001857    0.000003841    0.000000864
      9        1           0.000001798    0.000005931    0.000000612
     10        7          -0.000000030    0.000003230   -0.000002519
     11        1           0.000002267    0.000004652   -0.000002419
     12        1           0.000001928    0.000000126   -0.000001299
     13        1           0.000000345    0.000005088    0.000000984
     14        1          -0.000000330    0.000005546    0.000000021
     15        6          -0.000002507   -0.000005416   -0.000001670
     16        6          -0.000000468   -0.000001099    0.000000638
     17        1          -0.000001217   -0.000004585   -0.000001316
     18        1          -0.000001563   -0.000003540   -0.000000565
     19        1          -0.000001886   -0.000002829   -0.000002743
     20        6           0.000000819   -0.000004053    0.000001416
     21        7          -0.000000677   -0.000001415    0.000001223
     22        1          -0.000000732   -0.000000505   -0.000000944
     23        8           0.000000352   -0.000003700    0.000002562
     24        1          -0.000001490   -0.000005102    0.000000151
     25        8           0.000000944   -0.000003221    0.000003844
     26       29           0.000002119   -0.000000748    0.000002203
     27       17           0.000002614   -0.000000492    0.000004445
     28        8           0.000000396    0.000003344   -0.000002964
     29        1           0.000003467    0.000002609    0.000003208
     30        8          -0.000002063   -0.000001006    0.000002828
     31        1           0.000004081   -0.000005248    0.000003538
     32        1          -0.000001379   -0.000003281   -0.000000569
     33        1          -0.000002952   -0.000003128    0.000000549
     34        1          -0.000000913   -0.000002818    0.000002570
     35        1           0.000000661    0.000003362    0.000000548
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000005931 RMS     0.000002622
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Feb 12 17:09:50 2021, MaxMem=   805306368 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000014710 RMS     0.000002814
 Search for a local minimum.
 Step number   3 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28135D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.53D-06 DEPred=-1.23D-06 R= 1.24D+00
 TightC=F SS=  1.41D+00  RLast= 3.27D-02 DXNew= 5.2412D-01 9.8074D-02
 Trust test= 1.24D+00 RLast= 3.27D-02 DXMaxT set to 3.12D-01
 ITU=  1  1  0
     Eigenvalues ---    0.00032   0.00059   0.00155   0.00248   0.00251
     Eigenvalues ---    0.00308   0.00354   0.00425   0.00485   0.00533
     Eigenvalues ---    0.00784   0.00824   0.01024   0.01107   0.01373
     Eigenvalues ---    0.01582   0.02054   0.02297   0.02772   0.03358
     Eigenvalues ---    0.03512   0.03693   0.03773   0.03879   0.03960
     Eigenvalues ---    0.04243   0.04402   0.04642   0.04713   0.04752
     Eigenvalues ---    0.04787   0.04827   0.04853   0.05008   0.05079
     Eigenvalues ---    0.05328   0.05655   0.05768   0.05844   0.06165
     Eigenvalues ---    0.07117   0.07449   0.08363   0.08895   0.09503
     Eigenvalues ---    0.09974   0.11411   0.12663   0.13128   0.13312
     Eigenvalues ---    0.13769   0.13947   0.14300   0.14385   0.15122
     Eigenvalues ---    0.15634   0.15850   0.16945   0.16975   0.18531
     Eigenvalues ---    0.18760   0.20164   0.20764   0.22771   0.23794
     Eigenvalues ---    0.24456   0.26676   0.27149   0.29896   0.31450
     Eigenvalues ---    0.33457   0.34058   0.35567   0.35754   0.35892
     Eigenvalues ---    0.36064   0.36158   0.36326   0.36432   0.36609
     Eigenvalues ---    0.36875   0.37912   0.45245   0.45667   0.46474
     Eigenvalues ---    0.46627   0.47445   0.48080   0.50107   0.54355
     Eigenvalues ---    0.55575   0.56277   0.56407   0.56451   0.56507
     Eigenvalues ---    0.70777   0.91125   0.93891   1.10439
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2
 RFO step:  Lambda=-3.63804101D-09.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.53D-06 SmlDif=  1.00D-05
 RMS Error=  0.1317701870D-04 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.98657    0.01343
 Iteration  1 RMS(Cart)=  0.00047017 RMS(Int)=  0.00000017
 Iteration  2 RMS(Cart)=  0.00000021 RMS(Int)=  0.00000002
 ITry= 1 IFail=0 DXMaxC= 2.06D-03 DCOld= 1.00D+10 DXMaxT= 3.12D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87661   0.00001   0.00000   0.00001   0.00001   2.87662
    R2        2.04597   0.00000   0.00000   0.00000   0.00000   2.04597
    R3        2.04686   0.00000   0.00000   0.00000   0.00000   2.04686
    R4        2.04863   0.00000   0.00000   0.00000   0.00000   2.04863
    R5        2.86331   0.00000   0.00000   0.00000   0.00000   2.86331
    R6        2.81630   0.00000   0.00000   0.00000   0.00000   2.81630
    R7        2.04647   0.00000   0.00000   0.00000   0.00000   2.04647
    R8        2.26322   0.00000  -0.00001   0.00001   0.00000   2.26322
    R9        2.48390   0.00000   0.00000   0.00000   0.00000   2.48390
   R10        1.81034   0.00000   0.00000   0.00000   0.00000   1.81034
   R11        3.87945   0.00000  -0.00009  -0.00012  -0.00020   3.87925
   R12        1.91841   0.00000   0.00000   0.00000   0.00000   1.91841
   R13        1.92064   0.00000   0.00000   0.00000   0.00000   1.92065
   R14        1.91695   0.00000   0.00000   0.00000   0.00000   1.91695
   R15        2.87751   0.00000   0.00000   0.00001   0.00001   2.87752
   R16        2.05030   0.00000   0.00000   0.00000   0.00000   2.05030
   R17        2.05012   0.00000   0.00000   0.00000   0.00000   2.05012
   R18        2.04702   0.00000   0.00000   0.00000   0.00000   2.04702
   R19        2.87170   0.00000   0.00000  -0.00001  -0.00001   2.87169
   R20        2.77906   0.00000   0.00000  -0.00001  -0.00001   2.77905
   R21        2.05317   0.00000   0.00000   0.00000   0.00000   2.05317
   R22        2.47862   0.00000   0.00000   0.00000   0.00000   2.47862
   R23        2.27371   0.00000   0.00000   0.00000   0.00000   2.27371
   R24        3.85847   0.00000   0.00001   0.00000   0.00000   3.85847
   R25        1.91018   0.00000   0.00000   0.00000   0.00000   1.91018
   R26        1.90679   0.00000   0.00000   0.00000   0.00000   1.90679
   R27        1.80672   0.00000   0.00000   0.00000   0.00000   1.80672
   R28        4.27231   0.00000   0.00001  -0.00002  -0.00001   4.27230
   R29        3.92865   0.00000  -0.00003   0.00007   0.00004   3.92869
   R30        3.92842   0.00000  -0.00003   0.00008   0.00005   3.92847
   R31        1.80679   0.00000   0.00000   0.00000   0.00000   1.80679
   R32        1.81331   0.00000   0.00000   0.00000   0.00000   1.81331
   R33        1.80696   0.00000   0.00000  -0.00001  -0.00001   1.80695
   R34        1.80722   0.00000   0.00000   0.00000   0.00000   1.80722
    A1        1.91986   0.00000   0.00000  -0.00001  -0.00001   1.91985
    A2        1.91335   0.00000   0.00000   0.00000   0.00000   1.91336
    A3        1.94409   0.00000   0.00000   0.00001   0.00001   1.94409
    A4        1.87946   0.00000   0.00000   0.00000   0.00000   1.87946
    A5        1.89727   0.00000   0.00000   0.00000   0.00000   1.89727
    A6        1.90858   0.00000   0.00000   0.00000   0.00000   1.90858
    A7        1.95240   0.00000   0.00000  -0.00002  -0.00002   1.95238
    A8        1.93068   0.00001   0.00000   0.00002   0.00002   1.93070
    A9        1.93081   0.00000   0.00000   0.00000   0.00000   1.93081
   A10        1.86587   0.00000   0.00000   0.00000   0.00000   1.86587
   A11        1.91617   0.00000   0.00000   0.00000   0.00001   1.91617
   A12        1.86482   0.00000   0.00000   0.00000   0.00000   1.86482
   A13        2.12894   0.00000   0.00000   0.00000   0.00000   2.12894
   A14        2.05191   0.00000   0.00000  -0.00001  -0.00001   2.05190
   A15        2.10190   0.00000   0.00000   0.00001   0.00000   2.10190
   A16        2.00962   0.00000   0.00000  -0.00001  -0.00001   2.00961
   A17        2.02139   0.00000  -0.00001   0.00009   0.00008   2.02147
   A18        2.22737   0.00000  -0.00001  -0.00017  -0.00018   2.22719
   A19        1.95681  -0.00001   0.00000  -0.00001  -0.00001   1.95680
   A20        1.93983   0.00000   0.00000   0.00000   0.00000   1.93983
   A21        1.93697   0.00000   0.00000   0.00001   0.00001   1.93698
   A22        1.86598   0.00000   0.00000   0.00000   0.00000   1.86598
   A23        1.87291   0.00000   0.00000  -0.00001  -0.00001   1.87290
   A24        1.88782   0.00000   0.00000   0.00000   0.00000   1.88782
   A25        1.94276   0.00000   0.00000   0.00000   0.00000   1.94276
   A26        1.95542   0.00000   0.00000  -0.00001  -0.00001   1.95542
   A27        1.90537   0.00000   0.00000   0.00001   0.00001   1.90538
   A28        1.89775   0.00000   0.00000  -0.00001  -0.00001   1.89773
   A29        1.89671   0.00000   0.00000   0.00001   0.00001   1.89672
   A30        1.86334   0.00000   0.00000   0.00000   0.00000   1.86335
   A31        1.99384   0.00000   0.00000  -0.00003  -0.00004   1.99381
   A32        1.96381   0.00000   0.00000   0.00003   0.00003   1.96383
   A33        1.91248   0.00000   0.00000   0.00000   0.00000   1.91248
   A34        1.88153   0.00000   0.00000  -0.00001   0.00000   1.88153
   A35        1.83290   0.00000   0.00000   0.00001   0.00002   1.83292
   A36        1.87103   0.00000   0.00000   0.00000   0.00000   1.87103
   A37        2.06860   0.00000   0.00000  -0.00001  -0.00001   2.06859
   A38        2.12818   0.00000   0.00000   0.00001   0.00001   2.12819
   A39        2.08579   0.00000   0.00000   0.00000   0.00000   2.08579
   A40        1.99155  -0.00001   0.00001  -0.00001   0.00000   1.99155
   A41        1.91195   0.00000   0.00000   0.00004   0.00003   1.91198
   A42        1.90296   0.00000   0.00000   0.00001   0.00001   1.90297
   A43        1.84523   0.00000   0.00000  -0.00011  -0.00012   1.84512
   A44        1.95577   0.00000   0.00000   0.00007   0.00008   1.95585
   A45        1.85001   0.00000   0.00000   0.00000   0.00000   1.85001
   A46        1.97767   0.00000   0.00000  -0.00001  -0.00001   1.97766
   A47        1.53964   0.00000   0.00001   0.00006   0.00007   1.53971
   A48        1.52452   0.00000   0.00000  -0.00009  -0.00009   1.52444
   A49        1.61605   0.00000  -0.00001  -0.00006  -0.00007   1.61598
   A50        1.61751   0.00000  -0.00001   0.00009   0.00008   1.61759
   A51        1.95678   0.00000  -0.00003  -0.00004  -0.00007   1.95671
   A52        1.97645   0.00000  -0.00003   0.00000  -0.00003   1.97642
   A53        1.85856   0.00000  -0.00001   0.00003   0.00002   1.85858
   A54        1.97764   0.00000  -0.00004   0.00020   0.00016   1.97780
   A55        1.99018   0.00000  -0.00002   0.00005   0.00003   1.99021
   A56        1.85732   0.00000  -0.00001   0.00005   0.00004   1.85736
   A57        2.58028   0.00000   0.00006  -0.00009  -0.00003   2.58025
   A58        3.14204   0.00000  -0.00001   0.00000  -0.00001   3.14203
   A59        3.23356   0.00000  -0.00002   0.00003   0.00001   3.23357
   A60        3.05963   0.00000   0.00000  -0.00001  -0.00001   3.05962
   A61        2.96676   0.00000   0.00000   0.00008   0.00008   2.96684
    D1       -1.09748   0.00000  -0.00001   0.00001   0.00000  -1.09749
    D2        3.10764   0.00000  -0.00001   0.00001   0.00000   3.10764
    D3        1.04472   0.00000  -0.00001   0.00000  -0.00001   1.04472
    D4        3.12219   0.00000  -0.00001   0.00002   0.00001   3.12220
    D5        1.04413   0.00000  -0.00001   0.00001   0.00001   1.04413
    D6       -1.01879   0.00000  -0.00001   0.00001   0.00000  -1.01879
    D7        1.00743   0.00000  -0.00001   0.00001   0.00000   1.00742
    D8       -1.07063   0.00000  -0.00001   0.00000   0.00000  -1.07064
    D9       -3.13355   0.00000  -0.00001   0.00000  -0.00001  -3.13356
   D10       -1.84622   0.00000   0.00002   0.00023   0.00025  -1.84597
   D11        1.26362   0.00000   0.00001   0.00021   0.00023   1.26385
   D12        0.26976   0.00001   0.00002   0.00024   0.00026   0.27001
   D13       -2.90359   0.00001   0.00001   0.00022   0.00024  -2.90335
   D14        2.28645   0.00000   0.00002   0.00024   0.00026   2.28671
   D15       -0.88689   0.00001   0.00001   0.00023   0.00024  -0.88666
   D16       -2.89121   0.00000   0.00000   0.00009   0.00009  -2.89112
   D17        1.30465   0.00000   0.00000   0.00009   0.00009   1.30474
   D18       -0.79701   0.00000  -0.00001   0.00008   0.00008  -0.79694
   D19        1.26230   0.00000   0.00000   0.00010   0.00010   1.26240
   D20       -0.82503   0.00000   0.00000   0.00011   0.00010  -0.82493
   D21       -2.92670   0.00000   0.00000   0.00009   0.00009  -2.92661
   D22       -0.78846   0.00000  -0.00001   0.00010   0.00009  -0.78836
   D23       -2.87579   0.00000  -0.00001   0.00010   0.00009  -2.87569
   D24        1.30574   0.00000  -0.00001   0.00009   0.00008   1.30582
   D25        0.09270   0.00000   0.00002   0.00004   0.00006   0.09276
   D26        3.01531  -0.00001  -0.00004  -0.00038  -0.00043   3.01488
   D27       -3.08013   0.00001   0.00001   0.00003   0.00004  -3.08009
   D28       -0.15752   0.00000  -0.00005  -0.00040  -0.00045  -0.15797
   D29       -0.07526   0.00001   0.00014   0.00067   0.00080  -0.07446
   D30        2.81543   0.00001   0.00007   0.00021   0.00027   2.81571
   D31        1.01929   0.00000  -0.00002  -0.00004  -0.00006   1.01922
   D32       -1.13345   0.00000  -0.00002  -0.00003  -0.00005  -1.13351
   D33        3.07002   0.00000  -0.00002  -0.00005  -0.00007   3.06995
   D34       -1.10990   0.00000  -0.00002  -0.00002  -0.00004  -1.10994
   D35        3.02054   0.00000  -0.00002  -0.00001  -0.00003   3.02051
   D36        0.94083   0.00000  -0.00002  -0.00003  -0.00005   0.94079
   D37        3.11308   0.00000  -0.00002  -0.00003  -0.00005   3.11303
   D38        0.96033   0.00000  -0.00002  -0.00002  -0.00004   0.96030
   D39       -1.11938   0.00000  -0.00002  -0.00003  -0.00005  -1.11943
   D40        0.73978   0.00000   0.00002   0.00015   0.00017   0.73995
   D41       -2.43959   0.00000   0.00002   0.00017   0.00019  -2.43940
   D42        2.93633   0.00000   0.00001   0.00016   0.00017   2.93650
   D43       -0.24304   0.00000   0.00001   0.00018   0.00020  -0.24285
   D44       -1.35606   0.00000   0.00002   0.00016   0.00018  -1.35589
   D45        1.74775   0.00000   0.00002   0.00018   0.00020   1.74795
   D46        2.76528   0.00000  -0.00002   0.00001  -0.00001   2.76527
   D47        0.70074   0.00000  -0.00002   0.00013   0.00012   0.70086
   D48       -1.31659   0.00000  -0.00001   0.00011   0.00010  -1.31649
   D49        0.55109   0.00000  -0.00001   0.00003   0.00002   0.55111
   D50       -1.51345   0.00000  -0.00001   0.00016   0.00015  -1.51331
   D51        2.75240   0.00000   0.00000   0.00013   0.00013   2.75253
   D52       -1.41417   0.00000  -0.00001   0.00002   0.00001  -1.41417
   D53        2.80447   0.00000  -0.00001   0.00015   0.00013   2.80460
   D54        0.78714   0.00000  -0.00001   0.00012   0.00011   0.78726
   D55       -0.04804   0.00000   0.00000   0.00003   0.00003  -0.04800
   D56        3.13040   0.00000   0.00000   0.00001   0.00001   3.13041
   D57        1.11913   0.00000  -0.00001  -0.00024  -0.00024   1.11889
   D58       -2.20419   0.00000   0.00000  -0.00016  -0.00016  -2.20435
   D59       -3.06181   0.00000  -0.00001  -0.00027  -0.00028  -3.06210
   D60       -0.10195   0.00000   0.00000  -0.00020  -0.00020  -0.10215
   D61       -1.05426   0.00000  -0.00001  -0.00030  -0.00031  -1.05457
   D62        1.90561   0.00000  -0.00001  -0.00022  -0.00023   1.90538
   D63       -2.66988   0.00000  -0.00002  -0.00006  -0.00008  -2.66997
   D64        1.50973   0.00000   0.00003  -0.00007  -0.00004   1.50969
   D65        0.39099   0.00000  -0.00002  -0.00007  -0.00009   0.39090
   D66       -1.71258   0.00000   0.00004  -0.00008  -0.00004  -1.71262
   D67       -0.05549   0.00000   0.00013  -0.00173  -0.00160  -0.05709
   D68        2.05777   0.00000   0.00005  -0.00133  -0.00128   2.05649
   D69       -2.14219   0.00000   0.00018  -0.00176  -0.00158  -2.14377
   D70       -0.02893   0.00000   0.00011  -0.00136  -0.00126  -0.03019
   D71        2.61327   0.00000   0.00014  -0.00163  -0.00149   2.61178
   D72       -1.54165   0.00000   0.00008  -0.00136  -0.00128  -1.54293
   D73       -0.44636   0.00000   0.00014  -0.00162  -0.00148  -0.44784
   D74        1.68191   0.00000   0.00008  -0.00135  -0.00127   1.68064
   D75        0.12146   0.00001  -0.00011  -0.00027  -0.00038   0.12108
   D76       -2.03698   0.00001  -0.00005  -0.00024  -0.00029  -2.03727
         Item               Value     Threshold  Converged?
 Maximum Force            0.000015     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.002062     0.001800     NO 
 RMS     Displacement     0.000470     0.001200     YES
 Predicted change in Energy=-1.484280D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Feb 12 17:10:03 2021, MaxMem=   805306368 cpu:        23.0
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.513782   -1.992109   -0.101041
      2          6           0       -4.090044   -0.530455   -0.136107
      3          1           0       -4.401053   -2.433980   -1.082999
      4          1           0       -5.559445   -2.061307    0.172851
      5          1           0       -3.918945   -2.559337    0.605831
      6          6           0       -2.624540   -0.376134   -0.488676
      7          8           0       -1.802491   -0.081987    0.331119
      8          8           0       -2.269790   -0.613197   -1.731921
      9          1           0       -2.992943   -0.789903   -2.334893
     10          7           0       -4.283993    0.104407    1.198209
     11          1           0       -4.696940    0.025930   -0.839589
     12          1           0       -4.234691    1.117259    1.150361
     13          1           0       -3.568371   -0.195780    1.854536
     14          1           0       -5.189896   -0.135668    1.586439
     15          6           0        3.046611   -2.811443    0.622083
     16          6           0        2.427255   -1.613253   -0.084606
     17          1           0        3.283689   -2.580600    1.655365
     18          1           0        3.948209   -3.155184    0.126181
     19          1           0        2.345559   -3.637016    0.603189
     20          6           0        3.303042   -0.371382   -0.090737
     21          7           0        1.121447   -1.239808    0.479390
     22          1           0        2.268420   -1.850926   -1.132816
     23          8           0        4.584921   -0.510205   -0.331333
     24          1           0        4.852446   -1.421284   -0.442911
     25          8           0        2.847875    0.729266    0.079763
     26         29           0        0.566976    0.687172    0.094265
     27         17           0        0.131307    2.867523   -0.314997
     28          8           0        0.517620    0.200659   -1.926376
     29          1           0        0.681214    0.960239   -2.483533
     30          8           0        0.298054    0.917129    2.142789
     31          1           0        0.460964    1.808460    2.448248
     32          1           0        1.152711   -1.319661    1.486571
     33          1           0        0.427217   -1.903133    0.169251
     34          1           0       -0.576657    0.681874    2.449582
     35          1           0       -0.323212   -0.166844   -2.206923
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.522240   0.000000
     3  H    1.082681   2.148660   0.000000
     4  H    1.083151   2.144319   1.748690   0.000000
     5  H    1.084088   2.167051   1.760763   1.768260   0.000000
     6  C    2.516122   1.515197   2.782796   3.448347   2.764020
     7  O    3.344611   2.377461   3.779434   4.249407   3.269879
     8  O    3.097848   2.422146   2.877261   4.067801   3.460095
     9  H    2.957760   2.470951   2.500601   3.806860   3.554748
    10  N    2.477142   1.490324   3.414824   2.714490   2.753127
    11  H    2.156729   1.082946   2.489569   2.474976   3.062372
    12  H    3.363342   2.095444   4.198437   3.579635   3.730090
    13  H    2.818666   2.084901   3.785764   3.205095   2.696028
    14  H    2.598286   2.081513   3.609766   2.417206   2.907074
    15  C    7.638963   7.530578   7.649672   8.650359   6.970136
    16  C    6.951388   6.606837   6.949545   8.003400   6.453374
    17  H    8.014476   7.860306   8.159374   8.981566   7.278730
    18  H    8.544569   8.459995   8.467138   9.570488   7.904253
    19  H    7.088879   7.184307   7.057428   8.071997   6.356525
    20  C    7.983081   7.394936   8.036913   9.026017   7.578222
    21  N    5.714775   5.295437   5.862176   6.738185   5.211784
    22  H    6.861687   6.570170   6.695095   7.938796   6.465928
    23  O    9.221468   8.677185   9.220284  10.274643   8.797327
    24  H    9.389831   8.991987   9.330729  10.449701   8.906870
    25  O    7.850640   7.054659   7.994066   8.858837   7.541983
    26  Cu   5.747242   4.819079   5.984050   6.715158   5.561026
    27  Cl   6.725968   5.421998   7.016983   7.544271   6.833980
    28  O    5.784037   4.997015   5.643222   6.815715   5.806270
    29  H    6.432775   5.522452   6.269901   7.425088   6.564529
    30  O    6.054105   5.152112   6.611901   6.860176   5.677247
    31  H    6.759533   5.732459   7.355760   7.509850   6.454127
    32  H    5.922992   5.544584   6.220023   6.879603   5.294733
    33  H    4.949186   4.731082   5.016186   5.988753   4.417051
    34  H    5.399705   4.527628   6.067428   6.126722   5.007570
    35  H    5.032614   4.313874   4.799156   6.055613   5.154115
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.197643   0.000000
     8  O    1.314422   2.180983   0.000000
     9  H    1.927548   3.004320   0.957992   0.000000
    10  N    2.414598   2.635230   3.627345   3.866446   0.000000
    11  H    2.140008   3.124105   2.663794   2.409382   2.080698
    12  H    2.740301   2.832833   3.893952   4.162475   1.015180
    13  H    2.532585   2.334969   3.837086   4.270294   1.016363
    14  H    3.308319   3.612924   4.445961   4.542188   1.014406
    15  C    6.271082   5.572108   6.215926   7.021861   7.910238
    16  C    5.216740   4.517561   5.077006   5.926233   7.045341
    17  H    6.660612   5.819444   6.795992   7.650154   8.042889
    18  H    7.162556   6.523580   6.969774   7.735052   8.918707
    19  H    6.043791   5.469787   5.991466   6.725918   7.635657
    20  C    5.940926   5.131099   5.814500   6.697075   7.710438
    21  N    3.964278   3.148324   4.096709   5.005078   5.616262
    22  H    5.150824   4.673817   4.741966   5.500245   7.224342
    23  O    7.212424   6.435934   6.997094   7.843246   9.020803
    24  H    7.549818   6.832351   7.282911   8.094959   9.407206
    25  O    5.611805   4.727284   5.592396   6.500276   7.246027
    26  Cu   3.414120   2.502415   3.615682   4.555829   5.009013
    27  Cl   4.259832   3.585617   4.459636   5.217057   5.423972
    28  O    3.503262   3.249475   2.910297   3.670443   5.729554
    29  H    4.085750   3.895804   3.427688   4.072409   6.240268
    30  O    4.139889   2.948333   4.893781   5.813282   4.748463
    31  H    4.787307   3.630324   5.549347   6.446658   5.194325
    32  H    4.365715   3.405896   4.750926   5.663098   5.627511
    33  H    3.475315   2.883466   3.542914   4.382638   5.223454
    34  H    3.734510   2.563989   4.693493   5.558396   3.955217
    35  H    2.879633   2.938898   2.052809   2.744456   5.230324
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.316155   0.000000
    13  H    2.929357   1.632151   0.000000
    14  H    2.480873   1.634750   1.644637   0.000000
    15  C    8.375545   8.290425   7.219323   8.713770   0.000000
    16  C    7.349223   7.304955   6.458873   7.937042   1.522718
    17  H    8.758380   8.393762   7.257945   8.819528   1.084973
    18  H    9.262332   9.287765   8.261009   9.734207   1.084876
    19  H    8.068182   8.136475   6.955756   8.367155   1.083237
    20  C    8.044771   7.782917   7.143615   8.660165   2.554949
    21  N    6.098805   5.890176   4.997541   6.502132   2.489308
    22  H    7.219751   7.504230   6.762537   8.121756   2.146589
    23  O    9.311214   9.090083   8.447074   9.968208   2.927644
    24  H    9.666568   9.568635   8.814209  10.325681   2.515511
    25  O    7.633093   7.173525   6.721141   8.223378   3.587510
    26  Cu   5.386848   4.935212   4.580312   6.003767   4.320589
    27  Cl   5.626883   4.926726   5.270514   6.399204   6.451959
    28  O    5.329472   5.735061   5.581020   6.710345   4.686491
    29  H    5.700879   6.115223   6.181763   7.227421   5.428216
    30  O    5.885471   4.644431   4.033720   5.615647   4.875383
    31  H    6.371127   4.920513   4.539275   6.037762   5.600353
    32  H    6.437395   5.922476   4.866942   6.452943   2.561173
    33  H    5.567408   5.640810   4.660469   6.056758   2.809147
    34  H    5.312780   3.906245   3.174068   4.763965   5.354539
    35  H    4.586530   5.312244   5.198783   6.170509   5.133506
                   16         17         18         19         20
    16  C    0.000000
    17  H    2.167196   0.000000
    18  H    2.176071   1.763559   0.000000
    19  H    2.139008   1.761584   1.740169   0.000000
    20  C    1.519632   2.816006   2.865807   3.473136   0.000000
    21  N    1.470608   2.802844   3.432785   2.694510   2.416312
    22  H    1.086490   3.055675   2.471408   2.491944   2.084567
    23  O    2.435798   3.150668   2.758738   3.957907   1.311630
    24  H    2.459021   2.864921   2.036644   3.505464   1.904461
    25  O    2.385652   3.691568   4.037555   4.426140   1.203193
    26  Cu   2.963881   4.527240   5.118346   4.703293   2.939527
    27  Cl   5.040022   6.595596   7.143976   6.932172   4.538800
    28  O    3.213891   5.311818   5.219541   4.946495   3.384579
    29  H    3.927641   6.036629   5.866905   5.782097   3.791130
    30  O    3.987182   4.624468   5.828729   5.225216   3.959653
    31  H    4.689325   5.278284   6.495432   6.050549   4.390394
    32  H    2.044323   2.481839   3.610348   2.751978   2.830380
    33  H    2.036817   3.290429   3.737228   2.621962   3.268672
    34  H    4.551177   5.116326   6.371470   5.531846   4.755484
    35  H    3.763163   5.809752   5.711268   5.202034   4.203545
                   21         22         23         24         25
    21  N    0.000000
    22  H    2.070802   0.000000
    23  O    3.631150   2.793937   0.000000
    24  H    3.847587   2.708829   0.956077   0.000000
    25  O    2.649058   2.909211   2.173159   2.986027   0.000000
    26  Cu   2.041816   3.292807   4.214111   4.806183   2.281333
    27  Cl   4.299023   5.244029   5.589633   6.379607   3.479615
    28  O    2.868321   2.811412   4.426333   4.860255   3.119953
    29  H    3.716574   3.499472   4.693943   5.218713   3.364261
    30  O    2.845566   4.719540   5.151290   5.735547   3.285263
    31  H    3.688438   5.429735   5.487194   6.170507   3.531533
    32  H    1.010825   2.896245   3.967374   4.173879   3.008453
    33  H    1.009029   2.255688   4.413313   4.493280   3.577305
    34  H    3.233895   5.229064   5.983012   6.501150   4.164818
    35  H    3.233352   3.272062   5.265501   5.610061   4.010952
                   26         27         28         29         30
    26  Cu   0.000000
    27  Cl   2.260804   0.000000
    28  O    2.078971   3.139737   0.000000
    29  H    2.594736   2.939843   0.956111   0.000000
    30  O    2.078858   3.142062   4.137589   4.642361   0.000000
    31  H    2.609552   2.977552   4.661070   5.009037   0.956199
    32  H    2.511769   4.671342   3.789845   4.602388   2.482799
    33  H    2.595156   4.804292   2.970819   3.911607   3.444620
    34  H    2.618290   3.594604   4.536300   5.098563   0.956340
    35  H    2.610985   3.604630   0.959564   1.534829   4.525589
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.344918   0.000000
    33  H    4.355558   1.613106   0.000000
    34  H    1.531618   2.815004   3.590255   0.000000
    35  H    5.117360   4.141163   3.037111   4.739999   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.57D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.503782   -2.004094    0.097500
      2          6           0        4.083757   -0.541400    0.133842
      3          1           0        4.389989   -2.446518    1.079086
      4          1           0        5.549251   -2.075711   -0.176514
      5          1           0        3.907468   -2.569206   -0.609822
      6          6           0        2.618670   -0.383662    0.486630
      7          8           0        1.797323   -0.086729   -0.332864
      8          8           0        2.263390   -0.620889    1.729693
      9          1           0        2.986127   -0.799945    2.332470
     10          7           0        4.279240    0.094110   -1.199941
     11          1           0        4.692103    0.012841    0.837764
     12          1           0        4.232511    1.107043   -1.151224
     13          1           0        3.562821   -0.203698   -1.856483
     14          1           0        5.184508   -0.147931   -1.588431
     15          6           0       -3.058706   -2.803622   -0.625875
     16          6           0       -2.436272   -1.607612    0.081802
     17          1           0       -3.295257   -2.571293   -1.658946
     18          1           0       -3.961146   -3.145498   -0.130214
     19          1           0       -2.359750   -3.630987   -0.607730
     20          6           0       -3.308904   -0.363529    0.089048
     21          7           0       -1.129552   -1.236999   -0.481952
     22          1           0       -2.277980   -1.846584    1.129799
     23          8           0       -4.591118   -0.499304    0.329601
     24          1           0       -4.860947   -1.409796    0.440415
     25          8           0       -2.850955    0.736107   -0.080537
     26         29           0       -0.570171    0.688238   -0.095211
     27         17           0       -0.128947    2.867125    0.315891
     28          8           0       -0.521935    0.199871    1.925010
     29          1           0       -0.683568    0.959386    2.482826
     30          8           0       -0.300784    0.919264   -2.143553
     31          1           0       -0.461449    1.811267   -2.448240
     32          1           0       -1.161077   -1.315911   -1.489199
     33          1           0       -0.436991   -1.902349   -0.172422
     34          1           0        0.573310    0.682053   -2.450600
     35          1           0        0.317978   -0.170005    2.205192
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5746094      0.2270794      0.1962479
 Leave Link  202 at Fri Feb 12 17:10:03 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1933.2860875425 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2635
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.38D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     178
 GePol: Fraction of low-weight points (<1% of avg)   =       6.76%
 GePol: Cavity surface area                          =    349.979 Ang**2
 GePol: Cavity volume                                =    366.088 Ang**3
 Leave Link  301 at Fri Feb 12 17:10:03 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  5.23D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           0 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   533   541   541   541   541 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Fri Feb 12 17:10:08 2021, MaxMem=   805306368 cpu:        11.2
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Feb 12 17:10:09 2021, MaxMem=   805306368 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l401.exe)
 Initial guess from the checkpoint file:  "Ala_RR_H_Neu_CuCl_H2O_6311.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000059    0.000008    0.000017 Ang=  -0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Fri Feb 12 17:10:13 2021, MaxMem=   805306368 cpu:        10.2
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20829675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.44D-15 for   2634.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.40D-15 for   2250   1260.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.44D-15 for   2634.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.21D-10 for   2382   1981.
 Iteration    2 A*A^-1 deviation from unit magnitude is 7.77D-15 for   1285.
 Iteration    2 A*A^-1 deviation from orthogonality  is 7.41D-15 for   2250   1260.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   2434.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.84D-16 for   2594   1526.
 E= -2901.20014425703    
 DIIS: error= 2.00D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.20014425703     IErMin= 1 ErrMin= 2.00D-05
 ErrMax= 2.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-06 BMatP= 2.47D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.434 Goal=   None    Shift=    0.000
 Gap=     0.432 Goal=   None    Shift=    0.000
 RMSDP=9.52D-06 MaxDP=2.16D-03              OVMax= 1.84D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.62D-06    CP:  1.00D+00
 E= -2901.20014506610     Delta-E=       -0.000000809073 Rises=F Damp=F
 DIIS: error= 3.82D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.20014506610     IErMin= 2 ErrMin= 3.82D-06
 ErrMax= 3.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-08 BMatP= 2.47D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D+00 0.114D+01
 Coeff:     -0.136D+00 0.114D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.00D-06 MaxDP=8.92D-05 DE=-8.09D-07 OVMax= 4.90D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.23D-07    CP:  1.00D+00  1.06D+00
 E= -2901.20014509497     Delta-E=       -0.000000028869 Rises=F Damp=F
 DIIS: error= 9.99D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.20014509497     IErMin= 3 ErrMin= 9.99D-07
 ErrMax= 9.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-09 BMatP= 6.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.471D-01 0.326D+00 0.721D+00
 Coeff:     -0.471D-01 0.326D+00 0.721D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.78D-07 MaxDP=2.52D-05 DE=-2.89D-08 OVMax= 9.37D-06

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.67D-07    CP:  1.00D+00  1.06D+00  1.02D+00
 E= -2901.20014509633     Delta-E=       -0.000000001362 Rises=F Damp=F
 DIIS: error= 6.92D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.20014509633     IErMin= 4 ErrMin= 6.92D-07
 ErrMax= 6.92D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 8.32D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.614D-02-0.838D-01 0.338D+00 0.740D+00
 Coeff:      0.614D-02-0.838D-01 0.338D+00 0.740D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.27D-08 MaxDP=8.26D-06 DE=-1.36D-09 OVMax= 4.61D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.75D-08    CP:  1.00D+00  1.06D+00  1.09D+00  8.76D-01
 E= -2901.20014509695     Delta-E=       -0.000000000617 Rises=F Damp=F
 DIIS: error= 3.40D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.20014509695     IErMin= 5 ErrMin= 3.40D-07
 ErrMax= 3.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 2.54D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.477D-02-0.525D-01 0.119D+00 0.327D+00 0.603D+00
 Coeff:      0.477D-02-0.525D-01 0.119D+00 0.327D+00 0.603D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.34D-08 MaxDP=3.29D-06 DE=-6.17D-10 OVMax= 1.54D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.01D-08    CP:  1.00D+00  1.06D+00  1.10D+00  9.08D-01  9.87D-01
 E= -2901.20014509701     Delta-E=       -0.000000000059 Rises=F Damp=F
 DIIS: error= 3.31D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.20014509701     IErMin= 6 ErrMin= 3.31D-07
 ErrMax= 3.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-11 BMatP= 1.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.392D-03-0.986D-03-0.320D-01-0.471D-01 0.205D+00 0.875D+00
 Coeff:      0.392D-03-0.986D-03-0.320D-01-0.471D-01 0.205D+00 0.875D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.32D-08 MaxDP=1.91D-06 DE=-5.91D-11 OVMax= 2.21D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.00D-08    CP:  1.00D+00  1.06D+00  1.10D+00  9.13D-01  1.07D+00
                    CP:  1.23D+00
 E= -2901.20014509710     Delta-E=       -0.000000000093 Rises=F Damp=F
 DIIS: error= 2.98D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.20014509710     IErMin= 7 ErrMin= 2.98D-07
 ErrMax= 2.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 2.95D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.704D-03 0.866D-02-0.251D-01-0.612D-01-0.560D-01 0.176D+00
 Coeff-Com:  0.959D+00
 Coeff:     -0.704D-03 0.866D-02-0.251D-01-0.612D-01-0.560D-01 0.176D+00
 Coeff:      0.959D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.07D-09 MaxDP=6.35D-07 DE=-9.28D-11 OVMax= 2.24D-06

 Error on total polarization charges =  0.01189
 SCF Done:  E(UBHandHLYP) =  -2901.20014510     A.U. after    7 cycles
            NFock=  7  Conv=0.71D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896914471740D+03 PE=-1.072134853516D+04 EE= 2.989947830783D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Fri Feb 12 17:20:32 2021, MaxMem=   805306368 cpu:      1490.3
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   529
 NBasis=   529 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    529 NOA=    81 NOB=    80 NVA=   448 NVB=   449

 **** Warning!!: The largest alpha MO coefficient is  0.10032742D+03


 **** Warning!!: The largest beta MO coefficient is  0.99713330D+02

 Leave Link  801 at Fri Feb 12 17:20:32 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l1101.exe)
 Using compressed storage, NAtomX=    35.
 Will process     36 centers per pass.
 Leave Link 1101 at Fri Feb 12 17:20:34 2021, MaxMem=   805306368 cpu:         5.1
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Feb 12 17:20:34 2021, MaxMem=   805306368 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    35.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=     805305984.
 G2DrvN: will do    36 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     250
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Feb 12 17:47:42 2021, MaxMem=   805306368 cpu:      3961.6
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=     805304956 using IRadAn=       2.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 108 IRICut=     270 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  108 NMatS0=    108 NMatT0=    0 NMatD0=  108 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   108 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    105 vectors produced by pass  0 Test12= 7.22D-14 1.00D-09 XBig12= 1.18D+02 2.58D+00.
 AX will form   105 AO Fock derivatives at one time.
    105 vectors produced by pass  1 Test12= 7.22D-14 1.00D-09 XBig12= 8.63D+00 3.93D-01.
    105 vectors produced by pass  2 Test12= 7.22D-14 1.00D-09 XBig12= 2.50D-01 7.01D-02.
    105 vectors produced by pass  3 Test12= 7.22D-14 1.00D-09 XBig12= 3.01D-03 6.05D-03.
    105 vectors produced by pass  4 Test12= 7.22D-14 1.00D-09 XBig12= 2.91D-05 4.92D-04.
    105 vectors produced by pass  5 Test12= 7.22D-14 1.00D-09 XBig12= 2.98D-07 3.33D-05.
     92 vectors produced by pass  6 Test12= 7.22D-14 1.00D-09 XBig12= 2.72D-09 3.27D-06.
     40 vectors produced by pass  7 Test12= 7.22D-14 1.00D-09 XBig12= 2.50D-11 3.76D-07.
      3 vectors produced by pass  8 Test12= 7.22D-14 1.00D-09 XBig12= 5.13D-13 3.11D-08.
      3 vectors produced by pass  9 Test12= 7.22D-14 1.00D-09 XBig12= 8.09D-15 4.87D-09.
      2 vectors produced by pass 10 Test12= 7.22D-14 1.00D-09 XBig12= 8.81D-16 1.52D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   770 with   108 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      168.20 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Feb 12 20:14:50 2021, MaxMem=   805306368 cpu:     21486.8
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     250
 Leave Link  701 at Fri Feb 12 20:16:16 2021, MaxMem=   805306368 cpu:       207.9
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Feb 12 20:16:16 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Feb 12 20:37:17 2021, MaxMem=   805306368 cpu:      3032.3
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l716.exe)
 Dipole        = 8.78813644D+00-5.62334298D+00-1.45785049D+00
 Polarizability= 1.71514307D+02 5.59675745D+00 1.78396763D+02
                -4.76296833D-01-2.15430299D+00 1.54678745D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000864    0.000004470   -0.000003946
      2        6           0.000000745    0.000002931   -0.000000751
      3        1          -0.000000823    0.000004920   -0.000004217
      4        1          -0.000001454    0.000004928   -0.000003395
      5        1          -0.000001847    0.000003326   -0.000003940
      6        6           0.000000715    0.000003064   -0.000000282
      7        8           0.000000361    0.000001664    0.000000208
      8        8           0.000000234    0.000004180   -0.000000916
      9        1           0.000000694    0.000005528   -0.000001641
     10        7           0.000000401    0.000001620    0.000000364
     11        1           0.000000622    0.000004976   -0.000000228
     12        1           0.000000961    0.000002308    0.000001609
     13        1          -0.000000322   -0.000000856   -0.000001014
     14        1          -0.000000102    0.000001348   -0.000001368
     15        6          -0.000001946   -0.000003299   -0.000001426
     16        6          -0.000000710   -0.000002485   -0.000000197
     17        1          -0.000002626   -0.000005655   -0.000000941
     18        1          -0.000002351   -0.000004140   -0.000001915
     19        1          -0.000003040   -0.000003204   -0.000002759
     20        6           0.000000313   -0.000003102    0.000002048
     21        7          -0.000000955   -0.000002136    0.000000237
     22        1          -0.000000470   -0.000000952   -0.000000372
     23        8           0.000000254   -0.000004215    0.000001942
     24        1          -0.000000325   -0.000003788    0.000001517
     25        8           0.000001298   -0.000002646    0.000003024
     26       29           0.000001289   -0.000001175    0.000001723
     27       17           0.000003757    0.000000169    0.000004782
     28        8           0.000001737    0.000001268    0.000002806
     29        1           0.000002483    0.000002408    0.000002504
     30        8           0.000000536   -0.000002949    0.000002385
     31        1           0.000001432   -0.000004095    0.000003448
     32        1          -0.000001058   -0.000003457   -0.000000108
     33        1          -0.000000738   -0.000000190   -0.000001758
     34        1           0.000000315   -0.000003084    0.000001869
     35        1           0.000001486    0.000002319    0.000000710
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000005655 RMS     0.000002420
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Feb 12 20:37:17 2021, MaxMem=   805306368 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000006480 RMS     0.000001090
 Search for a local minimum.
 Step number   4 out of a maximum of  181
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10897D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  5.37D-08 DEPred=-1.48D-08 R=-3.62D+00
 Trust test=-3.62D+00 RLast= 4.31D-03 DXMaxT set to 1.56D-01
 ITU= -1  1  1  0
     Eigenvalues ---    0.00031   0.00057   0.00154   0.00247   0.00250
     Eigenvalues ---    0.00308   0.00354   0.00426   0.00484   0.00533
     Eigenvalues ---    0.00783   0.00823   0.01023   0.01105   0.01373
     Eigenvalues ---    0.01582   0.02051   0.02298   0.02773   0.03357
     Eigenvalues ---    0.03509   0.03691   0.03774   0.03880   0.03961
     Eigenvalues ---    0.04243   0.04402   0.04642   0.04713   0.04751
     Eigenvalues ---    0.04786   0.04827   0.04853   0.05008   0.05078
     Eigenvalues ---    0.05326   0.05654   0.05767   0.05843   0.06164
     Eigenvalues ---    0.07114   0.07450   0.08363   0.08896   0.09503
     Eigenvalues ---    0.09971   0.11409   0.12658   0.13128   0.13311
     Eigenvalues ---    0.13770   0.13945   0.14300   0.14384   0.15127
     Eigenvalues ---    0.15631   0.15849   0.16944   0.16978   0.18534
     Eigenvalues ---    0.18757   0.20163   0.20763   0.22681   0.23769
     Eigenvalues ---    0.24453   0.26673   0.27140   0.29893   0.31444
     Eigenvalues ---    0.33458   0.34059   0.35567   0.35755   0.35893
     Eigenvalues ---    0.36067   0.36160   0.36325   0.36432   0.36609
     Eigenvalues ---    0.36877   0.37910   0.45247   0.45666   0.46474
     Eigenvalues ---    0.46627   0.47444   0.48077   0.50106   0.54355
     Eigenvalues ---    0.55575   0.56277   0.56408   0.56450   0.56505
     Eigenvalues ---    0.70771   0.91125   0.93892   1.10374
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2
 RFO step:  Lambda=-5.13055612D-10.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  1.53D-06 SmlDif=  1.00D-05
 RMS Error=  0.4123669416D-05 NUsed= 3 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.79513    0.21275   -0.00789
 Iteration  1 RMS(Cart)=  0.00011848 RMS(Int)=  0.00000001
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000001
 ITry= 1 IFail=0 DXMaxC= 4.34D-04 DCOld= 1.00D+10 DXMaxT= 1.56D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87662   0.00000   0.00000   0.00000   0.00000   2.87662
    R2        2.04597   0.00000   0.00000   0.00000   0.00000   2.04597
    R3        2.04686   0.00000   0.00000   0.00000   0.00000   2.04686
    R4        2.04863   0.00000   0.00000   0.00000   0.00000   2.04863
    R5        2.86331   0.00000   0.00000   0.00000   0.00000   2.86331
    R6        2.81630   0.00000   0.00000   0.00000   0.00000   2.81630
    R7        2.04647   0.00000   0.00000   0.00000   0.00000   2.04647
    R8        2.26322   0.00000   0.00000   0.00000   0.00000   2.26322
    R9        2.48390   0.00000   0.00000   0.00000   0.00000   2.48390
   R10        1.81034   0.00000   0.00000   0.00000   0.00000   1.81034
   R11        3.87925   0.00000   0.00009  -0.00001   0.00008   3.87932
   R12        1.91841   0.00000   0.00000   0.00000   0.00000   1.91841
   R13        1.92065   0.00000   0.00000   0.00000   0.00000   1.92065
   R14        1.91695   0.00000   0.00000   0.00000   0.00000   1.91695
   R15        2.87752   0.00000   0.00000   0.00000   0.00000   2.87752
   R16        2.05030   0.00000   0.00000   0.00000   0.00000   2.05030
   R17        2.05012   0.00000   0.00000   0.00000   0.00000   2.05012
   R18        2.04702   0.00000   0.00000   0.00000   0.00000   2.04702
   R19        2.87169   0.00000   0.00000   0.00000   0.00000   2.87169
   R20        2.77905   0.00000   0.00000   0.00000   0.00000   2.77905
   R21        2.05317   0.00000   0.00000   0.00000   0.00000   2.05317
   R22        2.47862   0.00000   0.00000   0.00000   0.00000   2.47862
   R23        2.27371   0.00000   0.00000   0.00000   0.00000   2.27371
   R24        3.85847   0.00000  -0.00001   0.00000   0.00000   3.85847
   R25        1.91018   0.00000   0.00000   0.00000   0.00000   1.91018
   R26        1.90679   0.00000   0.00000   0.00000   0.00000   1.90679
   R27        1.80672   0.00000   0.00000   0.00000   0.00000   1.80672
   R28        4.27230   0.00000   0.00000   0.00000   0.00000   4.27230
   R29        3.92869   0.00000   0.00001  -0.00001   0.00000   3.92868
   R30        3.92847   0.00000   0.00001  -0.00001   0.00000   3.92847
   R31        1.80679   0.00000   0.00000   0.00000   0.00000   1.80679
   R32        1.81331   0.00000   0.00000   0.00000   0.00000   1.81331
   R33        1.80695   0.00000   0.00000   0.00000   0.00000   1.80695
   R34        1.80722   0.00000   0.00000   0.00000   0.00000   1.80722
    A1        1.91985   0.00000   0.00000   0.00000   0.00000   1.91985
    A2        1.91336   0.00000   0.00000   0.00000   0.00000   1.91336
    A3        1.94409   0.00000   0.00000   0.00000   0.00000   1.94409
    A4        1.87946   0.00000   0.00000   0.00000   0.00000   1.87946
    A5        1.89727   0.00000   0.00000   0.00000   0.00000   1.89727
    A6        1.90858   0.00000   0.00000   0.00000   0.00000   1.90858
    A7        1.95238   0.00000   0.00000   0.00000   0.00000   1.95238
    A8        1.93070   0.00000   0.00000   0.00000   0.00000   1.93070
    A9        1.93081   0.00000   0.00000   0.00000   0.00000   1.93081
   A10        1.86587   0.00000   0.00000   0.00000   0.00000   1.86587
   A11        1.91617   0.00000   0.00000   0.00000   0.00000   1.91617
   A12        1.86482   0.00000   0.00000   0.00000   0.00000   1.86482
   A13        2.12894   0.00000   0.00000   0.00000   0.00000   2.12894
   A14        2.05190   0.00000   0.00000   0.00000   0.00000   2.05190
   A15        2.10190   0.00000   0.00000   0.00000   0.00000   2.10190
   A16        2.00961   0.00000   0.00000   0.00000   0.00000   2.00961
   A17        2.02147   0.00000  -0.00001   0.00001   0.00000   2.02147
   A18        2.22719   0.00000   0.00004   0.00000   0.00004   2.22723
   A19        1.95680   0.00000   0.00000   0.00000   0.00000   1.95681
   A20        1.93983   0.00000   0.00000   0.00000   0.00000   1.93983
   A21        1.93698   0.00000   0.00000   0.00000   0.00000   1.93698
   A22        1.86598   0.00000   0.00000   0.00000   0.00000   1.86598
   A23        1.87290   0.00000   0.00000   0.00000   0.00000   1.87291
   A24        1.88782   0.00000   0.00000   0.00000   0.00000   1.88782
   A25        1.94276   0.00000   0.00000   0.00000   0.00000   1.94276
   A26        1.95542   0.00000   0.00000   0.00000   0.00000   1.95542
   A27        1.90538   0.00000   0.00000   0.00000   0.00000   1.90538
   A28        1.89773   0.00000   0.00000   0.00000   0.00000   1.89774
   A29        1.89672   0.00000   0.00000   0.00000   0.00000   1.89672
   A30        1.86335   0.00000   0.00000   0.00000   0.00000   1.86335
   A31        1.99381   0.00000   0.00001   0.00000   0.00001   1.99382
   A32        1.96383   0.00000   0.00000   0.00000   0.00000   1.96383
   A33        1.91248   0.00000   0.00000   0.00000   0.00000   1.91248
   A34        1.88153   0.00000   0.00000   0.00000   0.00000   1.88153
   A35        1.83292   0.00000   0.00000   0.00000   0.00000   1.83291
   A36        1.87103   0.00000   0.00000   0.00000   0.00000   1.87103
   A37        2.06859   0.00000   0.00001   0.00000   0.00000   2.06859
   A38        2.12819   0.00000   0.00000   0.00000   0.00000   2.12819
   A39        2.08579   0.00000   0.00000   0.00000   0.00000   2.08579
   A40        1.99155   0.00000   0.00000   0.00000  -0.00001   1.99154
   A41        1.91198   0.00000   0.00000   0.00000   0.00000   1.91198
   A42        1.90297   0.00000   0.00000   0.00000   0.00000   1.90297
   A43        1.84512   0.00000   0.00002   0.00000   0.00002   1.84514
   A44        1.95585   0.00000  -0.00002   0.00000  -0.00001   1.95583
   A45        1.85001   0.00000   0.00000   0.00000   0.00000   1.85002
   A46        1.97766   0.00000   0.00000   0.00000   0.00000   1.97766
   A47        1.53971   0.00000  -0.00002   0.00000  -0.00002   1.53969
   A48        1.52444   0.00000   0.00002   0.00000   0.00001   1.52445
   A49        1.61598   0.00000   0.00002  -0.00001   0.00001   1.61599
   A50        1.61759   0.00000  -0.00001   0.00001   0.00000   1.61759
   A51        1.95671   0.00000   0.00003  -0.00003   0.00000   1.95671
   A52        1.97642   0.00000   0.00002  -0.00001   0.00001   1.97643
   A53        1.85858   0.00000   0.00000   0.00000   0.00000   1.85857
   A54        1.97780   0.00000  -0.00001   0.00001   0.00000   1.97780
   A55        1.99021   0.00000   0.00001   0.00001   0.00002   1.99023
   A56        1.85736   0.00000   0.00000   0.00000   0.00000   1.85736
   A57        2.58025   0.00000  -0.00003   0.00000  -0.00003   2.58022
   A58        3.14203   0.00000   0.00001   0.00001   0.00001   3.14204
   A59        3.23357   0.00000   0.00001   0.00000   0.00001   3.23358
   A60        3.05962   0.00000   0.00000  -0.00001  -0.00001   3.05961
   A61        2.96684   0.00000  -0.00002   0.00003   0.00001   2.96685
    D1       -1.09749   0.00000   0.00001   0.00000   0.00001  -1.09748
    D2        3.10764   0.00000   0.00001   0.00000   0.00001   3.10764
    D3        1.04472   0.00000   0.00001   0.00000   0.00001   1.04472
    D4        3.12220   0.00000   0.00000   0.00000   0.00001   3.12220
    D5        1.04413   0.00000   0.00000   0.00000   0.00001   1.04414
    D6       -1.01879   0.00000   0.00000   0.00000   0.00000  -1.01879
    D7        1.00742   0.00000   0.00001   0.00000   0.00001   1.00743
    D8       -1.07064   0.00000   0.00001   0.00000   0.00001  -1.07063
    D9       -3.13356   0.00000   0.00001   0.00000   0.00000  -3.13356
   D10       -1.84597   0.00000  -0.00006   0.00000  -0.00006  -1.84604
   D11        1.26385   0.00000  -0.00005  -0.00001  -0.00006   1.26379
   D12        0.27001   0.00000  -0.00006   0.00000  -0.00006   0.26995
   D13       -2.90335   0.00000  -0.00006  -0.00001  -0.00006  -2.90341
   D14        2.28671   0.00000  -0.00006   0.00000  -0.00006   2.28665
   D15       -0.88666   0.00000  -0.00006   0.00000  -0.00006  -0.88672
   D16       -2.89112   0.00000  -0.00002   0.00000  -0.00002  -2.89113
   D17        1.30474   0.00000  -0.00002   0.00000  -0.00001   1.30473
   D18       -0.79694   0.00000  -0.00001   0.00000  -0.00001  -0.79695
   D19        1.26240   0.00000  -0.00002   0.00000  -0.00002   1.26238
   D20       -0.82493   0.00000  -0.00002   0.00000  -0.00002  -0.82495
   D21       -2.92661   0.00000  -0.00002   0.00000  -0.00001  -2.92662
   D22       -0.78836   0.00000  -0.00002   0.00000  -0.00002  -0.78838
   D23       -2.87569   0.00000  -0.00002   0.00000  -0.00001  -2.87570
   D24        1.30582   0.00000  -0.00001   0.00000  -0.00001   1.30581
   D25        0.09276   0.00000  -0.00002   0.00001  -0.00002   0.09274
   D26        3.01488   0.00000   0.00011   0.00007   0.00018   3.01506
   D27       -3.08009   0.00000  -0.00002   0.00000  -0.00001  -3.08010
   D28       -0.15797   0.00000   0.00012   0.00006   0.00018  -0.15778
   D29       -0.07446  -0.00001  -0.00024  -0.00003  -0.00027  -0.07473
   D30        2.81571   0.00000  -0.00009   0.00005  -0.00005   2.81566
   D31        1.01922   0.00000   0.00003  -0.00001   0.00001   1.01924
   D32       -1.13351   0.00000   0.00002  -0.00001   0.00001  -1.13350
   D33        3.06995   0.00000   0.00003  -0.00001   0.00001   3.06996
   D34       -1.10994   0.00000   0.00002  -0.00001   0.00001  -1.10993
   D35        3.02051   0.00000   0.00002  -0.00001   0.00000   3.02052
   D36        0.94079   0.00000   0.00002  -0.00001   0.00001   0.94079
   D37        3.11303   0.00000   0.00002  -0.00001   0.00001   3.11304
   D38        0.96030   0.00000   0.00002  -0.00001   0.00001   0.96030
   D39       -1.11943   0.00000   0.00002  -0.00001   0.00001  -1.11942
   D40        0.73995   0.00000  -0.00004   0.00001  -0.00004   0.73991
   D41       -2.43940   0.00000  -0.00005   0.00001  -0.00004  -2.43945
   D42        2.93650   0.00000  -0.00004   0.00001  -0.00004   2.93647
   D43       -0.24285   0.00000  -0.00005   0.00001  -0.00004  -0.24289
   D44       -1.35589   0.00000  -0.00005   0.00001  -0.00004  -1.35592
   D45        1.74795   0.00000  -0.00005   0.00001  -0.00004   1.74791
   D46        2.76527   0.00000   0.00001   0.00001   0.00002   2.76529
   D47        0.70086   0.00000  -0.00002   0.00002   0.00000   0.70086
   D48       -1.31649   0.00000  -0.00001   0.00001   0.00000  -1.31649
   D49        0.55111   0.00000   0.00000   0.00001   0.00002   0.55113
   D50       -1.51331   0.00000  -0.00003   0.00002  -0.00001  -1.51331
   D51        2.75253   0.00000  -0.00002   0.00002  -0.00001   2.75252
   D52       -1.41417   0.00000   0.00001   0.00001   0.00002  -1.41414
   D53        2.80460   0.00000  -0.00002   0.00002   0.00000   2.80460
   D54        0.78726   0.00000  -0.00002   0.00001   0.00000   0.78725
   D55       -0.04800   0.00000  -0.00001   0.00000  -0.00001  -0.04801
   D56        3.13041   0.00000   0.00000   0.00000   0.00000   3.13040
   D57        1.11889   0.00000   0.00005  -0.00001   0.00004   1.11893
   D58       -2.20435   0.00000   0.00003   0.00001   0.00005  -2.20430
   D59       -3.06210   0.00000   0.00006  -0.00001   0.00005  -3.06205
   D60       -0.10215   0.00000   0.00004   0.00001   0.00006  -0.10210
   D61       -1.05457   0.00000   0.00007  -0.00001   0.00006  -1.05451
   D62        1.90538   0.00000   0.00005   0.00001   0.00007   1.90544
   D63       -2.66997   0.00000   0.00003  -0.00003   0.00000  -2.66996
   D64        1.50969   0.00000  -0.00001   0.00001   0.00000   1.50969
   D65        0.39090   0.00000   0.00003  -0.00004  -0.00001   0.39089
   D66       -1.71262   0.00000  -0.00001   0.00000  -0.00002  -1.71264
   D67       -0.05709   0.00000   0.00025  -0.00023   0.00002  -0.05707
   D68        2.05649   0.00000   0.00023  -0.00019   0.00004   2.05653
   D69       -2.14377   0.00000   0.00021  -0.00020   0.00001  -2.14375
   D70       -0.03019   0.00000   0.00019  -0.00016   0.00003  -0.03015
   D71        2.61178   0.00000   0.00022  -0.00020   0.00002   2.61180
   D72       -1.54293   0.00000   0.00022  -0.00018   0.00004  -1.54289
   D73       -0.44784   0.00000   0.00022  -0.00019   0.00003  -0.44781
   D74        1.68064   0.00000   0.00022  -0.00017   0.00005   1.68069
   D75        0.12108  -0.00001   0.00014  -0.00001   0.00014   0.12122
   D76       -2.03727   0.00000   0.00009   0.00004   0.00013  -2.03714
         Item               Value     Threshold  Converged?
 Maximum Force            0.000006     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000434     0.001800     YES
 RMS     Displacement     0.000118     0.001200     YES
 Predicted change in Energy=-1.372343D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5222         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.0827         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.0832         -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.0841         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.5152         -DE/DX =    0.0                 !
 ! R6    R(2,10)                 1.4903         -DE/DX =    0.0                 !
 ! R7    R(2,11)                 1.0829         -DE/DX =    0.0                 !
 ! R8    R(6,7)                  1.1976         -DE/DX =    0.0                 !
 ! R9    R(6,8)                  1.3144         -DE/DX =    0.0                 !
 ! R10   R(8,9)                  0.958          -DE/DX =    0.0                 !
 ! R11   R(8,35)                 2.0528         -DE/DX =    0.0                 !
 ! R12   R(10,12)                1.0152         -DE/DX =    0.0                 !
 ! R13   R(10,13)                1.0164         -DE/DX =    0.0                 !
 ! R14   R(10,14)                1.0144         -DE/DX =    0.0                 !
 ! R15   R(15,16)                1.5227         -DE/DX =    0.0                 !
 ! R16   R(15,17)                1.085          -DE/DX =    0.0                 !
 ! R17   R(15,18)                1.0849         -DE/DX =    0.0                 !
 ! R18   R(15,19)                1.0832         -DE/DX =    0.0                 !
 ! R19   R(16,20)                1.5196         -DE/DX =    0.0                 !
 ! R20   R(16,21)                1.4706         -DE/DX =    0.0                 !
 ! R21   R(16,22)                1.0865         -DE/DX =    0.0                 !
 ! R22   R(20,23)                1.3116         -DE/DX =    0.0                 !
 ! R23   R(20,25)                1.2032         -DE/DX =    0.0                 !
 ! R24   R(21,26)                2.0418         -DE/DX =    0.0                 !
 ! R25   R(21,32)                1.0108         -DE/DX =    0.0                 !
 ! R26   R(21,33)                1.009          -DE/DX =    0.0                 !
 ! R27   R(23,24)                0.9561         -DE/DX =    0.0                 !
 ! R28   R(26,27)                2.2608         -DE/DX =    0.0                 !
 ! R29   R(26,28)                2.079          -DE/DX =    0.0                 !
 ! R30   R(26,30)                2.0789         -DE/DX =    0.0                 !
 ! R31   R(28,29)                0.9561         -DE/DX =    0.0                 !
 ! R32   R(28,35)                0.9596         -DE/DX =    0.0                 !
 ! R33   R(30,31)                0.9562         -DE/DX =    0.0                 !
 ! R34   R(30,34)                0.9563         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              109.9992         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              109.6272         -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              111.3884         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              107.685          -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              108.7057         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              109.3538         -DE/DX =    0.0                 !
 ! A7    A(1,2,6)              111.8631         -DE/DX =    0.0                 !
 ! A8    A(1,2,10)             110.6209         -DE/DX =    0.0                 !
 ! A9    A(1,2,11)             110.6272         -DE/DX =    0.0                 !
 ! A10   A(6,2,10)             106.9067         -DE/DX =    0.0                 !
 ! A11   A(6,2,11)             109.7886         -DE/DX =    0.0                 !
 ! A12   A(10,2,11)            106.8464         -DE/DX =    0.0                 !
 ! A13   A(2,6,7)              121.9795         -DE/DX =    0.0                 !
 ! A14   A(2,6,8)              117.5652         -DE/DX =    0.0                 !
 ! A15   A(7,6,8)              120.4301         -DE/DX =    0.0                 !
 ! A16   A(6,8,9)              115.1422         -DE/DX =    0.0                 !
 ! A17   A(6,8,35)             115.8215         -DE/DX =    0.0                 !
 ! A18   A(9,8,35)             127.6087         -DE/DX =    0.0                 !
 ! A19   A(2,10,12)            112.1167         -DE/DX =    0.0                 !
 ! A20   A(2,10,13)            111.144          -DE/DX =    0.0                 !
 ! A21   A(2,10,14)            110.9809         -DE/DX =    0.0                 !
 ! A22   A(12,10,13)           106.913          -DE/DX =    0.0                 !
 ! A23   A(12,10,14)           107.3095         -DE/DX =    0.0                 !
 ! A24   A(13,10,14)           108.1644         -DE/DX =    0.0                 !
 ! A25   A(16,15,17)           111.3119         -DE/DX =    0.0                 !
 ! A26   A(16,15,18)           112.0372         -DE/DX =    0.0                 !
 ! A27   A(16,15,19)           109.1701         -DE/DX =    0.0                 !
 ! A28   A(17,15,18)           108.7322         -DE/DX =    0.0                 !
 ! A29   A(17,15,19)           108.6739         -DE/DX =    0.0                 !
 ! A30   A(18,15,19)           106.7619         -DE/DX =    0.0                 !
 ! A31   A(15,16,20)           114.2368         -DE/DX =    0.0                 !
 ! A32   A(15,16,21)           112.5193         -DE/DX =    0.0                 !
 ! A33   A(15,16,22)           109.5772         -DE/DX =    0.0                 !
 ! A34   A(20,16,21)           107.8036         -DE/DX =    0.0                 !
 ! A35   A(20,16,22)           105.0184         -DE/DX =    0.0                 !
 ! A36   A(21,16,22)           107.202          -DE/DX =    0.0                 !
 ! A37   A(16,20,23)           118.5215         -DE/DX =    0.0                 !
 ! A38   A(16,20,25)           121.9364         -DE/DX =    0.0                 !
 ! A39   A(23,20,25)           119.5071         -DE/DX =    0.0                 !
 ! A40   A(16,21,26)           114.1072         -DE/DX =    0.0                 !
 ! A41   A(16,21,32)           109.5485         -DE/DX =    0.0                 !
 ! A42   A(16,21,33)           109.0323         -DE/DX =    0.0                 !
 ! A43   A(26,21,32)           105.7174         -DE/DX =    0.0                 !
 ! A44   A(26,21,33)           112.0617         -DE/DX =    0.0                 !
 ! A45   A(32,21,33)           105.998          -DE/DX =    0.0                 !
 ! A46   A(20,23,24)           113.3117         -DE/DX =    0.0                 !
 ! A47   A(21,26,28)            88.2189         -DE/DX =    0.0                 !
 ! A48   A(21,26,30)            87.3438         -DE/DX =    0.0                 !
 ! A49   A(27,26,28)            92.5888         -DE/DX =    0.0                 !
 ! A50   A(27,26,30)            92.681          -DE/DX =    0.0                 !
 ! A51   A(26,28,29)           112.1113         -DE/DX =    0.0                 !
 ! A52   A(26,28,35)           113.2407         -DE/DX =    0.0                 !
 ! A53   A(29,28,35)           106.4886         -DE/DX =    0.0                 !
 ! A54   A(26,30,31)           113.3198         -DE/DX =    0.0                 !
 ! A55   A(26,30,34)           114.0307         -DE/DX =    0.0                 !
 ! A56   A(31,30,34)           106.4189         -DE/DX =    0.0                 !
 ! A57   A(8,35,28)            147.8376         -DE/DX =    0.0                 !
 ! A58   L(21,26,27,30,-1)     180.0248         -DE/DX =    0.0                 !
 ! A59   L(28,26,30,27,-1)     185.2698         -DE/DX =    0.0                 !
 ! A60   L(21,26,27,30,-2)     175.3031         -DE/DX =    0.0                 !
 ! A61   L(28,26,30,27,-2)     169.9876         -DE/DX =    0.0                 !
 ! D1    D(3,1,2,6)            -62.8813         -DE/DX =    0.0                 !
 ! D2    D(3,1,2,10)           178.0544         -DE/DX =    0.0                 !
 ! D3    D(3,1,2,11)            59.8578         -DE/DX =    0.0                 !
 ! D4    D(4,1,2,6)            178.8886         -DE/DX =    0.0                 !
 ! D5    D(4,1,2,10)            59.8244         -DE/DX =    0.0                 !
 ! D6    D(4,1,2,11)           -58.3723         -DE/DX =    0.0                 !
 ! D7    D(5,1,2,6)             57.7212         -DE/DX =    0.0                 !
 ! D8    D(5,1,2,10)           -61.3431         -DE/DX =    0.0                 !
 ! D9    D(5,1,2,11)          -179.5398         -DE/DX =    0.0                 !
 ! D10   D(1,2,6,7)           -105.7665         -DE/DX =    0.0                 !
 ! D11   D(1,2,6,8)             72.4131         -DE/DX =    0.0                 !
 ! D12   D(10,2,6,7)            15.4706         -DE/DX =    0.0                 !
 ! D13   D(10,2,6,8)          -166.3498         -DE/DX =    0.0                 !
 ! D14   D(11,2,6,7)           131.0188         -DE/DX =    0.0                 !
 ! D15   D(11,2,6,8)           -50.8017         -DE/DX =    0.0                 !
 ! D16   D(1,2,10,12)         -165.6488         -DE/DX =    0.0                 !
 ! D17   D(1,2,10,13)           74.7561         -DE/DX =    0.0                 !
 ! D18   D(1,2,10,14)          -45.6611         -DE/DX =    0.0                 !
 ! D19   D(6,2,10,12)           72.3301         -DE/DX =    0.0                 !
 ! D20   D(6,2,10,13)          -47.265          -DE/DX =    0.0                 !
 ! D21   D(6,2,10,14)         -167.6822         -DE/DX =    0.0                 !
 ! D22   D(11,2,10,12)         -45.1699         -DE/DX =    0.0                 !
 ! D23   D(11,2,10,13)        -164.7649         -DE/DX =    0.0                 !
 ! D24   D(11,2,10,14)          74.8179         -DE/DX =    0.0                 !
 ! D25   D(2,6,8,9)              5.3148         -DE/DX =    0.0                 !
 ! D26   D(2,6,8,35)           172.74           -DE/DX =    0.0                 !
 ! D27   D(7,6,8,9)           -176.476          -DE/DX =    0.0                 !
 ! D28   D(7,6,8,35)            -9.0509         -DE/DX =    0.0                 !
 ! D29   D(6,8,35,28)           -4.2661         -DE/DX =    0.0                 !
 ! D30   D(9,8,35,28)          161.3282         -DE/DX =    0.0                 !
 ! D31   D(17,15,16,20)         58.3972         -DE/DX =    0.0                 !
 ! D32   D(17,15,16,21)        -64.9451         -DE/DX =    0.0                 !
 ! D33   D(17,15,16,22)        175.8952         -DE/DX =    0.0                 !
 ! D34   D(18,15,16,20)        -63.5949         -DE/DX =    0.0                 !
 ! D35   D(18,15,16,21)        173.0627         -DE/DX =    0.0                 !
 ! D36   D(18,15,16,22)         53.903          -DE/DX =    0.0                 !
 ! D37   D(19,15,16,20)        178.3634         -DE/DX =    0.0                 !
 ! D38   D(19,15,16,21)         55.021          -DE/DX =    0.0                 !
 ! D39   D(19,15,16,22)        -64.1386         -DE/DX =    0.0                 !
 ! D40   D(15,16,20,23)         42.3959         -DE/DX =    0.0                 !
 ! D41   D(15,16,20,25)       -139.7675         -DE/DX =    0.0                 !
 ! D42   D(21,16,20,23)        168.2493         -DE/DX =    0.0                 !
 ! D43   D(21,16,20,25)        -13.914          -DE/DX =    0.0                 !
 ! D44   D(22,16,20,23)        -77.6865         -DE/DX =    0.0                 !
 ! D45   D(22,16,20,25)        100.1501         -DE/DX =    0.0                 !
 ! D46   D(15,16,21,26)        158.4384         -DE/DX =    0.0                 !
 ! D47   D(15,16,21,32)         40.1561         -DE/DX =    0.0                 !
 ! D48   D(15,16,21,33)        -75.4295         -DE/DX =    0.0                 !
 ! D49   D(20,16,21,26)         31.5763         -DE/DX =    0.0                 !
 ! D50   D(20,16,21,32)        -86.706          -DE/DX =    0.0                 !
 ! D51   D(20,16,21,33)        157.7084         -DE/DX =    0.0                 !
 ! D52   D(22,16,21,26)        -81.0257         -DE/DX =    0.0                 !
 ! D53   D(22,16,21,32)        160.692          -DE/DX =    0.0                 !
 ! D54   D(22,16,21,33)         45.1065         -DE/DX =    0.0                 !
 ! D55   D(16,20,23,24)         -2.7504         -DE/DX =    0.0                 !
 ! D56   D(25,20,23,24)        179.3591         -DE/DX =    0.0                 !
 ! D57   D(16,21,26,28)         64.1076         -DE/DX =    0.0                 !
 ! D58   D(16,21,26,30)       -126.3            -DE/DX =    0.0                 !
 ! D59   D(32,21,26,28)       -175.4453         -DE/DX =    0.0                 !
 ! D60   D(32,21,26,30)         -5.8529         -DE/DX =    0.0                 !
 ! D61   D(33,21,26,28)        -60.4224         -DE/DX =    0.0                 !
 ! D62   D(33,21,26,30)        109.17           -DE/DX =    0.0                 !
 ! D63   D(21,26,28,29)       -152.9778         -DE/DX =    0.0                 !
 ! D64   D(21,26,28,35)         86.4991         -DE/DX =    0.0                 !
 ! D65   D(27,26,28,29)         22.397          -DE/DX =    0.0                 !
 ! D66   D(27,26,28,35)        -98.1261         -DE/DX =    0.0                 !
 ! D67   D(29,28,30,31)         -3.271          -DE/DX =    0.0                 !
 ! D68   D(29,28,30,34)        117.8284         -DE/DX =    0.0                 !
 ! D69   D(35,28,30,31)       -122.8289         -DE/DX =    0.0                 !
 ! D70   D(35,28,30,34)         -1.7295         -DE/DX =    0.0                 !
 ! D71   D(21,26,30,31)        149.6439         -DE/DX =    0.0                 !
 ! D72   D(21,26,30,34)        -88.4035         -DE/DX =    0.0                 !
 ! D73   D(27,26,30,31)        -25.6592         -DE/DX =    0.0                 !
 ! D74   D(27,26,30,34)         96.2934         -DE/DX =    0.0                 !
 ! D75   D(26,28,35,8)           6.9376         -DE/DX =    0.0                 !
 ! D76   D(29,28,35,8)        -116.7269         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   31       0.032 Angstoms.
 Leave Link  103 at Fri Feb 12 20:37:27 2021, MaxMem=   805306368 cpu:        19.7
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.513782   -1.992109   -0.101041
      2          6           0       -4.090044   -0.530455   -0.136107
      3          1           0       -4.401053   -2.433980   -1.082999
      4          1           0       -5.559445   -2.061307    0.172851
      5          1           0       -3.918945   -2.559337    0.605831
      6          6           0       -2.624540   -0.376134   -0.488676
      7          8           0       -1.802491   -0.081987    0.331119
      8          8           0       -2.269790   -0.613197   -1.731921
      9          1           0       -2.992943   -0.789903   -2.334893
     10          7           0       -4.283993    0.104407    1.198209
     11          1           0       -4.696940    0.025930   -0.839589
     12          1           0       -4.234691    1.117259    1.150361
     13          1           0       -3.568371   -0.195780    1.854536
     14          1           0       -5.189896   -0.135668    1.586439
     15          6           0        3.046611   -2.811443    0.622083
     16          6           0        2.427255   -1.613253   -0.084606
     17          1           0        3.283689   -2.580600    1.655365
     18          1           0        3.948209   -3.155184    0.126181
     19          1           0        2.345559   -3.637016    0.603189
     20          6           0        3.303042   -0.371382   -0.090737
     21          7           0        1.121447   -1.239808    0.479390
     22          1           0        2.268420   -1.850926   -1.132816
     23          8           0        4.584921   -0.510205   -0.331333
     24          1           0        4.852446   -1.421284   -0.442911
     25          8           0        2.847875    0.729266    0.079763
     26         29           0        0.566976    0.687172    0.094265
     27         17           0        0.131307    2.867523   -0.314997
     28          8           0        0.517620    0.200659   -1.926376
     29          1           0        0.681214    0.960239   -2.483533
     30          8           0        0.298054    0.917129    2.142789
     31          1           0        0.460964    1.808460    2.448248
     32          1           0        1.152711   -1.319661    1.486571
     33          1           0        0.427217   -1.903133    0.169251
     34          1           0       -0.576657    0.681874    2.449582
     35          1           0       -0.323212   -0.166844   -2.206923
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.522240   0.000000
     3  H    1.082681   2.148660   0.000000
     4  H    1.083151   2.144319   1.748690   0.000000
     5  H    1.084088   2.167051   1.760763   1.768260   0.000000
     6  C    2.516122   1.515197   2.782796   3.448347   2.764020
     7  O    3.344611   2.377461   3.779434   4.249407   3.269879
     8  O    3.097848   2.422146   2.877261   4.067801   3.460095
     9  H    2.957760   2.470951   2.500601   3.806860   3.554748
    10  N    2.477142   1.490324   3.414824   2.714490   2.753127
    11  H    2.156729   1.082946   2.489569   2.474976   3.062372
    12  H    3.363342   2.095444   4.198437   3.579635   3.730090
    13  H    2.818666   2.084901   3.785764   3.205095   2.696028
    14  H    2.598286   2.081513   3.609766   2.417206   2.907074
    15  C    7.638963   7.530578   7.649672   8.650359   6.970136
    16  C    6.951388   6.606837   6.949545   8.003400   6.453374
    17  H    8.014476   7.860306   8.159374   8.981566   7.278730
    18  H    8.544569   8.459995   8.467138   9.570488   7.904253
    19  H    7.088879   7.184307   7.057428   8.071997   6.356525
    20  C    7.983081   7.394936   8.036913   9.026017   7.578222
    21  N    5.714775   5.295437   5.862176   6.738185   5.211784
    22  H    6.861687   6.570170   6.695095   7.938796   6.465928
    23  O    9.221468   8.677185   9.220284  10.274643   8.797327
    24  H    9.389831   8.991987   9.330729  10.449701   8.906870
    25  O    7.850640   7.054659   7.994066   8.858837   7.541983
    26  Cu   5.747242   4.819079   5.984050   6.715158   5.561026
    27  Cl   6.725968   5.421998   7.016983   7.544271   6.833980
    28  O    5.784037   4.997015   5.643222   6.815715   5.806270
    29  H    6.432775   5.522452   6.269901   7.425088   6.564529
    30  O    6.054105   5.152112   6.611901   6.860176   5.677247
    31  H    6.759533   5.732459   7.355760   7.509850   6.454127
    32  H    5.922992   5.544584   6.220023   6.879603   5.294733
    33  H    4.949186   4.731082   5.016186   5.988753   4.417051
    34  H    5.399705   4.527628   6.067428   6.126722   5.007570
    35  H    5.032614   4.313874   4.799156   6.055613   5.154115
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.197643   0.000000
     8  O    1.314422   2.180983   0.000000
     9  H    1.927548   3.004320   0.957992   0.000000
    10  N    2.414598   2.635230   3.627345   3.866446   0.000000
    11  H    2.140008   3.124105   2.663794   2.409382   2.080698
    12  H    2.740301   2.832833   3.893952   4.162475   1.015180
    13  H    2.532585   2.334969   3.837086   4.270294   1.016363
    14  H    3.308319   3.612924   4.445961   4.542188   1.014406
    15  C    6.271082   5.572108   6.215926   7.021861   7.910238
    16  C    5.216740   4.517561   5.077006   5.926233   7.045341
    17  H    6.660612   5.819444   6.795992   7.650154   8.042889
    18  H    7.162556   6.523580   6.969774   7.735052   8.918707
    19  H    6.043791   5.469787   5.991466   6.725918   7.635657
    20  C    5.940926   5.131099   5.814500   6.697075   7.710438
    21  N    3.964278   3.148324   4.096709   5.005078   5.616262
    22  H    5.150824   4.673817   4.741966   5.500245   7.224342
    23  O    7.212424   6.435934   6.997094   7.843246   9.020803
    24  H    7.549818   6.832351   7.282911   8.094959   9.407206
    25  O    5.611805   4.727284   5.592396   6.500276   7.246027
    26  Cu   3.414120   2.502415   3.615682   4.555829   5.009013
    27  Cl   4.259832   3.585617   4.459636   5.217057   5.423972
    28  O    3.503262   3.249475   2.910297   3.670443   5.729554
    29  H    4.085750   3.895804   3.427688   4.072409   6.240268
    30  O    4.139889   2.948333   4.893781   5.813282   4.748463
    31  H    4.787307   3.630324   5.549347   6.446658   5.194325
    32  H    4.365715   3.405896   4.750926   5.663098   5.627511
    33  H    3.475315   2.883466   3.542914   4.382638   5.223454
    34  H    3.734510   2.563989   4.693493   5.558396   3.955217
    35  H    2.879633   2.938898   2.052809   2.744456   5.230324
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.316155   0.000000
    13  H    2.929357   1.632151   0.000000
    14  H    2.480873   1.634750   1.644637   0.000000
    15  C    8.375545   8.290425   7.219323   8.713770   0.000000
    16  C    7.349223   7.304955   6.458873   7.937042   1.522718
    17  H    8.758380   8.393762   7.257945   8.819528   1.084973
    18  H    9.262332   9.287765   8.261009   9.734207   1.084876
    19  H    8.068182   8.136475   6.955756   8.367155   1.083237
    20  C    8.044771   7.782917   7.143615   8.660165   2.554949
    21  N    6.098805   5.890176   4.997541   6.502132   2.489308
    22  H    7.219751   7.504230   6.762537   8.121756   2.146589
    23  O    9.311214   9.090083   8.447074   9.968208   2.927644
    24  H    9.666568   9.568635   8.814209  10.325681   2.515511
    25  O    7.633093   7.173525   6.721141   8.223378   3.587510
    26  Cu   5.386848   4.935212   4.580312   6.003767   4.320589
    27  Cl   5.626883   4.926726   5.270514   6.399204   6.451959
    28  O    5.329472   5.735061   5.581020   6.710345   4.686491
    29  H    5.700879   6.115223   6.181763   7.227421   5.428216
    30  O    5.885471   4.644431   4.033720   5.615647   4.875383
    31  H    6.371127   4.920513   4.539275   6.037762   5.600353
    32  H    6.437395   5.922476   4.866942   6.452943   2.561173
    33  H    5.567408   5.640810   4.660469   6.056758   2.809147
    34  H    5.312780   3.906245   3.174068   4.763965   5.354539
    35  H    4.586530   5.312244   5.198783   6.170509   5.133506
                   16         17         18         19         20
    16  C    0.000000
    17  H    2.167196   0.000000
    18  H    2.176071   1.763559   0.000000
    19  H    2.139008   1.761584   1.740169   0.000000
    20  C    1.519632   2.816006   2.865807   3.473136   0.000000
    21  N    1.470608   2.802844   3.432785   2.694510   2.416312
    22  H    1.086490   3.055675   2.471408   2.491944   2.084567
    23  O    2.435798   3.150668   2.758738   3.957907   1.311630
    24  H    2.459021   2.864921   2.036644   3.505464   1.904461
    25  O    2.385652   3.691568   4.037555   4.426140   1.203193
    26  Cu   2.963881   4.527240   5.118346   4.703293   2.939527
    27  Cl   5.040022   6.595596   7.143976   6.932172   4.538800
    28  O    3.213891   5.311818   5.219541   4.946495   3.384579
    29  H    3.927641   6.036629   5.866905   5.782097   3.791130
    30  O    3.987182   4.624468   5.828729   5.225216   3.959653
    31  H    4.689325   5.278284   6.495432   6.050549   4.390394
    32  H    2.044323   2.481839   3.610348   2.751978   2.830380
    33  H    2.036817   3.290429   3.737228   2.621962   3.268672
    34  H    4.551177   5.116326   6.371470   5.531846   4.755484
    35  H    3.763163   5.809752   5.711268   5.202034   4.203545
                   21         22         23         24         25
    21  N    0.000000
    22  H    2.070802   0.000000
    23  O    3.631150   2.793937   0.000000
    24  H    3.847587   2.708829   0.956077   0.000000
    25  O    2.649058   2.909211   2.173159   2.986027   0.000000
    26  Cu   2.041816   3.292807   4.214111   4.806183   2.281333
    27  Cl   4.299023   5.244029   5.589633   6.379607   3.479615
    28  O    2.868321   2.811412   4.426333   4.860255   3.119953
    29  H    3.716574   3.499472   4.693943   5.218713   3.364261
    30  O    2.845566   4.719540   5.151290   5.735547   3.285263
    31  H    3.688438   5.429735   5.487194   6.170507   3.531533
    32  H    1.010825   2.896245   3.967374   4.173879   3.008453
    33  H    1.009029   2.255688   4.413313   4.493280   3.577305
    34  H    3.233895   5.229064   5.983012   6.501150   4.164818
    35  H    3.233352   3.272062   5.265501   5.610061   4.010952
                   26         27         28         29         30
    26  Cu   0.000000
    27  Cl   2.260804   0.000000
    28  O    2.078971   3.139737   0.000000
    29  H    2.594736   2.939843   0.956111   0.000000
    30  O    2.078858   3.142062   4.137589   4.642361   0.000000
    31  H    2.609552   2.977552   4.661070   5.009037   0.956199
    32  H    2.511769   4.671342   3.789845   4.602388   2.482799
    33  H    2.595156   4.804292   2.970819   3.911607   3.444620
    34  H    2.618290   3.594604   4.536300   5.098563   0.956340
    35  H    2.610985   3.604630   0.959564   1.534829   4.525589
                   31         32         33         34         35
    31  H    0.000000
    32  H    3.344918   0.000000
    33  H    4.355558   1.613106   0.000000
    34  H    1.531618   2.815004   3.590255   0.000000
    35  H    5.117360   4.141163   3.037111   4.739999   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.12D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.503782   -2.004094    0.097500
      2          6           0        4.083757   -0.541400    0.133842
      3          1           0        4.389989   -2.446518    1.079086
      4          1           0        5.549251   -2.075711   -0.176514
      5          1           0        3.907468   -2.569206   -0.609822
      6          6           0        2.618670   -0.383662    0.486630
      7          8           0        1.797323   -0.086729   -0.332864
      8          8           0        2.263390   -0.620889    1.729693
      9          1           0        2.986127   -0.799945    2.332470
     10          7           0        4.279240    0.094110   -1.199941
     11          1           0        4.692103    0.012841    0.837764
     12          1           0        4.232511    1.107043   -1.151224
     13          1           0        3.562821   -0.203698   -1.856483
     14          1           0        5.184508   -0.147931   -1.588431
     15          6           0       -3.058706   -2.803622   -0.625875
     16          6           0       -2.436272   -1.607612    0.081802
     17          1           0       -3.295257   -2.571293   -1.658946
     18          1           0       -3.961146   -3.145498   -0.130214
     19          1           0       -2.359750   -3.630987   -0.607730
     20          6           0       -3.308904   -0.363529    0.089048
     21          7           0       -1.129552   -1.236999   -0.481952
     22          1           0       -2.277980   -1.846584    1.129799
     23          8           0       -4.591118   -0.499304    0.329601
     24          1           0       -4.860947   -1.409796    0.440415
     25          8           0       -2.850955    0.736107   -0.080537
     26         29           0       -0.570171    0.688238   -0.095211
     27         17           0       -0.128947    2.867125    0.315891
     28          8           0       -0.521935    0.199871    1.925010
     29          1           0       -0.683568    0.959386    2.482826
     30          8           0       -0.300784    0.919264   -2.143553
     31          1           0       -0.461449    1.811267   -2.448240
     32          1           0       -1.161077   -1.315911   -1.489199
     33          1           0       -0.436991   -1.902349   -0.172422
     34          1           0        0.573310    0.682053   -2.450600
     35          1           0        0.317978   -0.170005    2.205192
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5746094      0.2270794      0.1962479
 Leave Link  202 at Fri Feb 12 20:37:27 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.38689-102.75355 -39.75974 -34.84482 -34.83097
 Alpha  occ. eigenvalues --  -34.80326 -19.78724 -19.76455 -19.74414 -19.74032
 Alpha  occ. eigenvalues --  -19.73366 -19.71227 -14.95454 -14.85949 -10.79501
 Alpha  occ. eigenvalues --  -10.76911 -10.70775 -10.67140 -10.61818 -10.60232
 Alpha  occ. eigenvalues --   -9.83029  -7.48098  -7.47763  -7.47762  -4.78931
 Alpha  occ. eigenvalues --   -3.25157  -3.22458  -3.16963  -1.32701  -1.30479
 Alpha  occ. eigenvalues --   -1.23671  -1.21833  -1.21494  -1.21242  -1.17184
 Alpha  occ. eigenvalues --   -1.08835  -0.94768  -0.90463  -0.87397  -0.82100
 Alpha  occ. eigenvalues --   -0.79909  -0.78093  -0.75652  -0.72344  -0.69597
 Alpha  occ. eigenvalues --   -0.68248  -0.67875  -0.67066  -0.65742  -0.65236
 Alpha  occ. eigenvalues --   -0.63655  -0.62215  -0.60943  -0.60060  -0.59162
 Alpha  occ. eigenvalues --   -0.58909  -0.58138  -0.57360  -0.56246  -0.55499
 Alpha  occ. eigenvalues --   -0.54906  -0.54367  -0.53517  -0.52797  -0.51010
 Alpha  occ. eigenvalues --   -0.50738  -0.50475  -0.50073  -0.48698  -0.48415
 Alpha  occ. eigenvalues --   -0.47458  -0.46873  -0.45815  -0.45466  -0.43413
 Alpha  occ. eigenvalues --   -0.42353  -0.40949  -0.39838  -0.36567  -0.34901
 Alpha  occ. eigenvalues --   -0.34855
 Alpha virt. eigenvalues --   -0.01248  -0.00514   0.00232   0.00975   0.01293
 Alpha virt. eigenvalues --    0.02206   0.02252   0.03106   0.03499   0.03987
 Alpha virt. eigenvalues --    0.04492   0.05099   0.05162   0.05550   0.05846
 Alpha virt. eigenvalues --    0.06457   0.07100   0.07484   0.07901   0.08114
 Alpha virt. eigenvalues --    0.08223   0.08980   0.09192   0.09691   0.09889
 Alpha virt. eigenvalues --    0.10382   0.11221   0.11253   0.11763   0.12080
 Alpha virt. eigenvalues --    0.12421   0.13042   0.13162   0.13292   0.13629
 Alpha virt. eigenvalues --    0.13816   0.14099   0.14236   0.14874   0.15068
 Alpha virt. eigenvalues --    0.15469   0.15665   0.15874   0.16161   0.16340
 Alpha virt. eigenvalues --    0.16816   0.17167   0.17471   0.17864   0.18227
 Alpha virt. eigenvalues --    0.18613   0.18663   0.19232   0.19501   0.19839
 Alpha virt. eigenvalues --    0.20141   0.20474   0.20749   0.21263   0.21684
 Alpha virt. eigenvalues --    0.22087   0.22403   0.22541   0.23387   0.23689
 Alpha virt. eigenvalues --    0.24098   0.24261   0.25036   0.25385   0.26145
 Alpha virt. eigenvalues --    0.26241   0.27019   0.27092   0.27242   0.27842
 Alpha virt. eigenvalues --    0.28171   0.28349   0.29165   0.29407   0.29840
 Alpha virt. eigenvalues --    0.30072   0.30843   0.31147   0.31568   0.31908
 Alpha virt. eigenvalues --    0.32559   0.32827   0.32999   0.33285   0.33636
 Alpha virt. eigenvalues --    0.34685   0.34936   0.35627   0.36163   0.36688
 Alpha virt. eigenvalues --    0.37211   0.37450   0.37972   0.38496   0.39196
 Alpha virt. eigenvalues --    0.39289   0.39907   0.40484   0.41759   0.42017
 Alpha virt. eigenvalues --    0.43015   0.43414   0.44075   0.44689   0.45441
 Alpha virt. eigenvalues --    0.45980   0.46111   0.46994   0.48283   0.48930
 Alpha virt. eigenvalues --    0.49184   0.49997   0.50420   0.50876   0.51909
 Alpha virt. eigenvalues --    0.52552   0.53403   0.54111   0.54829   0.55598
 Alpha virt. eigenvalues --    0.56829   0.57386   0.57494   0.58181   0.59794
 Alpha virt. eigenvalues --    0.59931   0.60837   0.61807   0.62214   0.62953
 Alpha virt. eigenvalues --    0.63745   0.64348   0.64928   0.65948   0.67259
 Alpha virt. eigenvalues --    0.68092   0.69017   0.69195   0.69479   0.69689
 Alpha virt. eigenvalues --    0.70967   0.72383   0.73103   0.73869   0.74207
 Alpha virt. eigenvalues --    0.74672   0.75439   0.75925   0.76601   0.77285
 Alpha virt. eigenvalues --    0.79048   0.79257   0.80295   0.81366   0.82752
 Alpha virt. eigenvalues --    0.82757   0.84385   0.84667   0.86796   0.87856
 Alpha virt. eigenvalues --    0.89501   0.92028   0.93866   0.94055   0.95471
 Alpha virt. eigenvalues --    0.98980   0.99655   1.01386   1.01930   1.02137
 Alpha virt. eigenvalues --    1.04492   1.05114   1.05948   1.07331   1.09311
 Alpha virt. eigenvalues --    1.10391   1.12448   1.13341   1.14190   1.14632
 Alpha virt. eigenvalues --    1.15164   1.15741   1.16748   1.17570   1.18500
 Alpha virt. eigenvalues --    1.19360   1.21421   1.21781   1.22690   1.25354
 Alpha virt. eigenvalues --    1.25576   1.25817   1.27094   1.27875   1.28277
 Alpha virt. eigenvalues --    1.30744   1.31021   1.32414   1.33205   1.35945
 Alpha virt. eigenvalues --    1.36610   1.37819   1.39984   1.40419   1.41428
 Alpha virt. eigenvalues --    1.44305   1.45693   1.46943   1.47396   1.49099
 Alpha virt. eigenvalues --    1.49932   1.51251   1.53101   1.54727   1.55193
 Alpha virt. eigenvalues --    1.55669   1.56503   1.57480   1.58955   1.59550
 Alpha virt. eigenvalues --    1.60974   1.62709   1.63524   1.64137   1.65214
 Alpha virt. eigenvalues --    1.67982   1.68250   1.69433   1.70167   1.70821
 Alpha virt. eigenvalues --    1.71332   1.72245   1.72918   1.73166   1.74335
 Alpha virt. eigenvalues --    1.75445   1.76253   1.78511   1.79782   1.81028
 Alpha virt. eigenvalues --    1.81259   1.82132   1.83506   1.85191   1.85593
 Alpha virt. eigenvalues --    1.86476   1.87098   1.88292   1.88653   1.90057
 Alpha virt. eigenvalues --    1.91775   1.92307   1.93698   1.94751   1.96281
 Alpha virt. eigenvalues --    1.97082   1.99540   2.00683   2.01976   2.03453
 Alpha virt. eigenvalues --    2.03750   2.06073   2.07820   2.08839   2.10231
 Alpha virt. eigenvalues --    2.11598   2.13453   2.16290   2.17082   2.17921
 Alpha virt. eigenvalues --    2.19767   2.20457   2.20918   2.21734   2.23266
 Alpha virt. eigenvalues --    2.24107   2.25062   2.26959   2.29961   2.30913
 Alpha virt. eigenvalues --    2.31635   2.34269   2.36951   2.37309   2.38093
 Alpha virt. eigenvalues --    2.40192   2.41410   2.44709   2.47639   2.49877
 Alpha virt. eigenvalues --    2.50614   2.51765   2.58995   2.59238   2.60505
 Alpha virt. eigenvalues --    2.60849   2.62030   2.63299   2.64896   2.66043
 Alpha virt. eigenvalues --    2.66615   2.67106   2.67627   2.68484   2.68930
 Alpha virt. eigenvalues --    2.70767   2.71251   2.73145   2.75320   2.76190
 Alpha virt. eigenvalues --    2.76560   2.78966   2.79448   2.79796   2.81217
 Alpha virt. eigenvalues --    2.83317   2.83479   2.86229   2.86873   2.88463
 Alpha virt. eigenvalues --    2.89825   2.92089   2.96278   2.97127   2.98714
 Alpha virt. eigenvalues --    3.00848   3.01239   3.02614   3.03621   3.05359
 Alpha virt. eigenvalues --    3.06230   3.11222   3.11699   3.12743   3.13110
 Alpha virt. eigenvalues --    3.15645   3.17262   3.18312   3.20234   3.21804
 Alpha virt. eigenvalues --    3.22781   3.24708   3.26068   3.26941   3.27925
 Alpha virt. eigenvalues --    3.29919   3.32822   3.36313   3.39328   3.42206
 Alpha virt. eigenvalues --    3.42425   3.43437   3.44196   3.46871   3.48239
 Alpha virt. eigenvalues --    3.50952   3.66309   3.66944   3.67833   3.69957
 Alpha virt. eigenvalues --    3.80867   3.81962   3.83255   3.86077   3.92931
 Alpha virt. eigenvalues --    3.93732   3.94747   3.95050   3.95840   3.99915
 Alpha virt. eigenvalues --    4.02914   4.03217   4.03805   4.05735   4.06304
 Alpha virt. eigenvalues --    4.08732   4.09304   4.12299   4.15355   4.16376
 Alpha virt. eigenvalues --    4.19270   4.19855   4.23114   4.28814   4.34810
 Alpha virt. eigenvalues --    4.36822   4.49740   4.80788   4.82857   4.88486
 Alpha virt. eigenvalues --    4.93325   4.98507   5.15293   5.17279   5.24235
 Alpha virt. eigenvalues --    5.25895   5.28066   5.30088   5.45968   5.47180
 Alpha virt. eigenvalues --    5.57949   5.59891   5.64861   5.69644   5.82541
 Alpha virt. eigenvalues --    5.83278   5.84826   5.87190   6.09886   6.12895
 Alpha virt. eigenvalues --    7.61758   7.63409   7.65505   7.74988   7.79564
 Alpha virt. eigenvalues --   10.08441  10.12639  10.17473  10.29437  24.17122
 Alpha virt. eigenvalues --   24.21067  24.24741  24.25727  24.37116  24.38760
 Alpha virt. eigenvalues --   26.34064  26.36818  26.83351  32.91111  36.02097
 Alpha virt. eigenvalues --   36.10293  43.71611  43.75451  43.84208  50.46028
 Alpha virt. eigenvalues --   50.47640  50.51111  50.53974  50.59808  50.62339
 Alpha virt. eigenvalues --  185.44907 217.13559 982.23765
  Beta  occ. eigenvalues -- -325.38684-102.75295 -39.72999 -34.80487 -34.80036
  Beta  occ. eigenvalues --  -34.79490 -19.78724 -19.76456 -19.74252 -19.73866
  Beta  occ. eigenvalues --  -19.73367 -19.71218 -14.95454 -14.85740 -10.79502
  Beta  occ. eigenvalues --  -10.76908 -10.70775 -10.67146 -10.61818 -10.60225
  Beta  occ. eigenvalues --   -9.82968  -7.47892  -7.47730  -7.47727  -4.72297
  Beta  occ. eigenvalues --   -3.14773  -3.14000  -3.13346  -1.32702  -1.30474
  Beta  occ. eigenvalues --   -1.23669  -1.21527  -1.21312  -1.21045  -1.17184
  Beta  occ. eigenvalues --   -1.08503  -0.94768  -0.90350  -0.86885  -0.82099
  Beta  occ. eigenvalues --   -0.79889  -0.78093  -0.75627  -0.72342  -0.69595
  Beta  occ. eigenvalues --   -0.68117  -0.67756  -0.66903  -0.65681  -0.63630
  Beta  occ. eigenvalues --   -0.62073  -0.60721  -0.60056  -0.59002  -0.58309
  Beta  occ. eigenvalues --   -0.57923  -0.57090  -0.55235  -0.54462  -0.53346
  Beta  occ. eigenvalues --   -0.52940  -0.52250  -0.51564  -0.51078  -0.50742
  Beta  occ. eigenvalues --   -0.50297  -0.49988  -0.48503  -0.48401  -0.47125
  Beta  occ. eigenvalues --   -0.46244  -0.45650  -0.45321  -0.43710  -0.43128
  Beta  occ. eigenvalues --   -0.41533  -0.39486  -0.38351  -0.34716  -0.34676
  Beta virt. eigenvalues --   -0.04543  -0.01158  -0.00511   0.00237   0.00989
  Beta virt. eigenvalues --    0.01307   0.02213   0.02283   0.03110   0.03527
  Beta virt. eigenvalues --    0.04050   0.04511   0.05124   0.05172   0.05569
  Beta virt. eigenvalues --    0.05858   0.06475   0.07115   0.07530   0.07905
  Beta virt. eigenvalues --    0.08152   0.08230   0.08986   0.09204   0.09701
  Beta virt. eigenvalues --    0.09909   0.10409   0.11241   0.11266   0.11775
  Beta virt. eigenvalues --    0.12092   0.12440   0.13093   0.13188   0.13325
  Beta virt. eigenvalues --    0.13641   0.13865   0.14110   0.14295   0.14889
  Beta virt. eigenvalues --    0.15104   0.15555   0.15737   0.15900   0.16186
  Beta virt. eigenvalues --    0.16359   0.16834   0.17172   0.17521   0.17884
  Beta virt. eigenvalues --    0.18262   0.18624   0.18716   0.19284   0.19526
  Beta virt. eigenvalues --    0.19857   0.20156   0.20493   0.20785   0.21283
  Beta virt. eigenvalues --    0.21706   0.22115   0.22413   0.22568   0.23408
  Beta virt. eigenvalues --    0.23713   0.24120   0.24289   0.25061   0.25417
  Beta virt. eigenvalues --    0.26202   0.26319   0.27055   0.27107   0.27273
  Beta virt. eigenvalues --    0.27860   0.28231   0.28376   0.29191   0.29428
  Beta virt. eigenvalues --    0.29889   0.30116   0.30887   0.31163   0.31598
  Beta virt. eigenvalues --    0.31951   0.32573   0.32846   0.33029   0.33348
  Beta virt. eigenvalues --    0.33663   0.34713   0.35027   0.35681   0.36200
  Beta virt. eigenvalues --    0.36726   0.37265   0.37530   0.38175   0.38577
  Beta virt. eigenvalues --    0.39304   0.39309   0.40039   0.40512   0.41781
  Beta virt. eigenvalues --    0.42047   0.43043   0.43443   0.44138   0.44739
  Beta virt. eigenvalues --    0.45487   0.45999   0.46145   0.47023   0.48319
  Beta virt. eigenvalues --    0.48991   0.49228   0.50058   0.50523   0.50927
  Beta virt. eigenvalues --    0.52035   0.52698   0.53542   0.54145   0.54887
  Beta virt. eigenvalues --    0.55629   0.56877   0.57440   0.57539   0.58226
  Beta virt. eigenvalues --    0.59840   0.59976   0.60884   0.61833   0.62238
  Beta virt. eigenvalues --    0.62970   0.63807   0.64383   0.64959   0.65966
  Beta virt. eigenvalues --    0.67287   0.68122   0.69034   0.69219   0.69500
  Beta virt. eigenvalues --    0.69713   0.71002   0.72406   0.73163   0.73906
  Beta virt. eigenvalues --    0.74226   0.74698   0.75519   0.75952   0.76626
  Beta virt. eigenvalues --    0.77320   0.79178   0.79320   0.80367   0.81401
  Beta virt. eigenvalues --    0.82761   0.82793   0.84423   0.84841   0.86946
  Beta virt. eigenvalues --    0.87879   0.89987   0.92229   0.93933   0.94333
  Beta virt. eigenvalues --    0.95929   0.99090   0.99733   1.01537   1.02013
  Beta virt. eigenvalues --    1.02200   1.04516   1.05231   1.06073   1.07451
  Beta virt. eigenvalues --    1.09398   1.10488   1.12500   1.13426   1.14418
  Beta virt. eigenvalues --    1.14757   1.15357   1.15780   1.16849   1.17726
  Beta virt. eigenvalues --    1.18627   1.19387   1.21476   1.21821   1.22727
  Beta virt. eigenvalues --    1.25409   1.25625   1.25924   1.27154   1.27936
  Beta virt. eigenvalues --    1.28291   1.30840   1.31207   1.32517   1.33308
  Beta virt. eigenvalues --    1.35992   1.36661   1.38014   1.40002   1.40500
  Beta virt. eigenvalues --    1.41547   1.44372   1.45855   1.46986   1.47449
  Beta virt. eigenvalues --    1.49114   1.49970   1.51261   1.53140   1.54760
  Beta virt. eigenvalues --    1.55203   1.55677   1.56548   1.57512   1.58972
  Beta virt. eigenvalues --    1.59610   1.61091   1.62792   1.63738   1.64345
  Beta virt. eigenvalues --    1.65353   1.68054   1.68285   1.69466   1.70274
  Beta virt. eigenvalues --    1.70879   1.71450   1.72305   1.73127   1.73589
  Beta virt. eigenvalues --    1.74350   1.75501   1.76374   1.78946   1.79801
  Beta virt. eigenvalues --    1.81124   1.81374   1.82166   1.83592   1.85235
  Beta virt. eigenvalues --    1.85740   1.86625   1.87151   1.88364   1.88734
  Beta virt. eigenvalues --    1.90441   1.91809   1.92363   1.94001   1.94900
  Beta virt. eigenvalues --    1.96372   1.97142   1.99772   2.00981   2.02438
  Beta virt. eigenvalues --    2.03531   2.03972   2.06275   2.08080   2.09094
  Beta virt. eigenvalues --    2.10324   2.11619   2.13530   2.16385   2.17533
  Beta virt. eigenvalues --    2.18040   2.19884   2.20646   2.21043   2.22231
  Beta virt. eigenvalues --    2.23473   2.24360   2.25643   2.27237   2.30037
  Beta virt. eigenvalues --    2.31630   2.32818   2.34728   2.37392   2.37450
  Beta virt. eigenvalues --    2.38662   2.40672   2.41901   2.44846   2.47798
  Beta virt. eigenvalues --    2.49910   2.50837   2.52012   2.59045   2.59358
  Beta virt. eigenvalues --    2.60673   2.60952   2.62188   2.63372   2.64948
  Beta virt. eigenvalues --    2.66056   2.66694   2.67301   2.67662   2.68580
  Beta virt. eigenvalues --    2.68956   2.70791   2.71264   2.73243   2.75387
  Beta virt. eigenvalues --    2.76350   2.76666   2.78976   2.79474   2.79841
  Beta virt. eigenvalues --    2.81373   2.83381   2.83562   2.86276   2.86925
  Beta virt. eigenvalues --    2.88647   2.89843   2.92095   2.96361   2.97135
  Beta virt. eigenvalues --    2.98808   3.00890   3.01251   3.02639   3.03664
  Beta virt. eigenvalues --    3.05379   3.06237   3.11247   3.11703   3.12838
  Beta virt. eigenvalues --    3.13162   3.15726   3.17338   3.18318   3.20254
  Beta virt. eigenvalues --    3.22061   3.23175   3.24782   3.26161   3.27101
  Beta virt. eigenvalues --    3.28145   3.30034   3.32824   3.36387   3.39338
  Beta virt. eigenvalues --    3.42291   3.42565   3.43510   3.44310   3.46932
  Beta virt. eigenvalues --    3.48245   3.50980   3.66318   3.66967   3.67855
  Beta virt. eigenvalues --    3.70075   3.80949   3.82324   3.83414   3.86314
  Beta virt. eigenvalues --    3.93000   3.94714   3.94942   3.95136   3.95851
  Beta virt. eigenvalues --    4.00178   4.04160   4.04887   4.05638   4.06409
  Beta virt. eigenvalues --    4.08332   4.09782   4.10999   4.15278   4.16370
  Beta virt. eigenvalues --    4.17816   4.19387   4.21383   4.24153   4.29945
  Beta virt. eigenvalues --    4.35039   4.37077   4.50063   4.80788   4.82858
  Beta virt. eigenvalues --    4.88609   4.93327   4.98613   5.15298   5.17280
  Beta virt. eigenvalues --    5.24450   5.25952   5.28157   5.30267   5.46000
  Beta virt. eigenvalues --    5.47203   5.57952   5.59967   5.65089   5.69841
  Beta virt. eigenvalues --    5.82591   5.83315   5.84868   5.87274   6.09890
  Beta virt. eigenvalues --    6.12912   7.63091   7.65395   7.67459   7.81745
  Beta virt. eigenvalues --    7.86036  10.08535  10.16599  10.20958  10.31137
  Beta virt. eigenvalues --   24.17123  24.21064  24.24741  24.25728  24.37116
  Beta virt. eigenvalues --   24.38765  26.34095  26.36848  26.83496  32.94006
  Beta virt. eigenvalues --   36.02097  36.10470  43.74643  43.78097  43.85532
  Beta virt. eigenvalues --   50.46029  50.47647  50.51243  50.54104  50.59811
  Beta virt. eigenvalues --   50.62346 185.45928 217.13604 982.23958
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.866303  -0.691228   0.431729   0.374243   0.322701   0.161122
     2  C   -0.691228  12.730353  -0.061970   0.062969   0.143251  -5.102158
     3  H    0.431729  -0.061970   0.498410  -0.007718  -0.045596  -0.029133
     4  H    0.374243   0.062969  -0.007718   0.498547  -0.039583  -0.054607
     5  H    0.322701   0.143251  -0.045596  -0.039583   0.500905  -0.083862
     6  C    0.161122  -5.102158  -0.029133  -0.054607  -0.083862  10.227220
     7  O   -0.027862  -0.318748  -0.002900  -0.007435   0.013891   0.453397
     8  O    0.024810   0.131614   0.014628  -0.001377  -0.004733   0.015760
     9  H   -0.022713  -0.050194   0.000350   0.001938   0.000624   0.133515
    10  N    0.111456  -0.458281   0.030833  -0.026422  -0.027350   0.087352
    11  H   -0.090866   0.501496  -0.015313  -0.011704   0.013197  -0.077476
    12  H   -0.001465   0.010625  -0.000307   0.001735   0.000380   0.015118
    13  H    0.003999  -0.106972   0.000753   0.001383  -0.008299   0.099930
    14  H    0.016558  -0.012038  -0.000449  -0.001670   0.001595   0.007035
    15  C    0.000360   0.007214   0.000025   0.000064  -0.000511   0.003219
    16  C   -0.001618   0.033829  -0.000170   0.000229   0.000445   0.010065
    17  H   -0.000111  -0.000762   0.000011  -0.000015   0.000021  -0.000288
    18  H   -0.000021  -0.000088  -0.000007  -0.000002   0.000024  -0.000488
    19  H    0.000579   0.001678   0.000059   0.000061  -0.000165   0.002706
    20  C    0.000579   0.000898  -0.000075   0.000070   0.000051   0.007591
    21  N   -0.005188   0.012720   0.000579  -0.000188  -0.000744   0.034556
    22  H    0.000480   0.000337  -0.000140   0.000012   0.000298   0.000397
    23  O   -0.000008   0.000102   0.000001   0.000000  -0.000006   0.000143
    24  H   -0.000001   0.000247   0.000001   0.000002  -0.000009   0.000447
    25  O   -0.000058  -0.000441  -0.000012   0.000004  -0.000009   0.003819
    26  Cu   0.006075  -0.503542  -0.004175  -0.005260   0.007634  -0.083689
    27  Cl   0.002101   0.016691   0.000303   0.000335  -0.000071   0.119387
    28  O   -0.002822   0.041505   0.000249   0.000141  -0.000197   0.034642
    29  H    0.000188   0.021550   0.000062   0.000139  -0.000104   0.008578
    30  O    0.001622   0.013043   0.000138   0.000067  -0.000139   0.022820
    31  H    0.000961  -0.003752   0.000029   0.000047  -0.000206   0.002419
    32  H    0.001855  -0.001335   0.000076   0.000178  -0.000724   0.006537
    33  H   -0.008255  -0.015227  -0.000129  -0.000572   0.000492  -0.006449
    34  H   -0.003373   0.037062  -0.000137   0.000191   0.000735  -0.024070
    35  H   -0.001570  -0.046754   0.000863  -0.000312  -0.000345   0.022081
               7          8          9         10         11         12
     1  C   -0.027862   0.024810  -0.022713   0.111456  -0.090866  -0.001465
     2  C   -0.318748   0.131614  -0.050194  -0.458281   0.501496   0.010625
     3  H   -0.002900   0.014628   0.000350   0.030833  -0.015313  -0.000307
     4  H   -0.007435  -0.001377   0.001938  -0.026422  -0.011704   0.001735
     5  H    0.013891  -0.004733   0.000624  -0.027350   0.013197   0.000380
     6  C    0.453397   0.015760   0.133515   0.087352  -0.077476   0.015118
     7  O    8.132433  -0.100167   0.006389  -0.035480   0.012971  -0.005259
     8  O   -0.100167   7.880454   0.188042   0.017730   0.005990  -0.002952
     9  H    0.006389   0.188042   0.426961   0.001007  -0.007106   0.001179
    10  N   -0.035480   0.017730   0.001007   6.539735  -0.055793   0.319796
    11  H    0.012971   0.005990  -0.007106  -0.055793   0.400315  -0.004019
    12  H   -0.005259  -0.002952   0.001179   0.319796  -0.004019   0.307677
    13  H    0.005098  -0.003807   0.000127   0.338594  -0.000944  -0.017194
    14  H    0.005237   0.003195  -0.001155   0.319273  -0.001474  -0.005374
    15  C   -0.003351  -0.000870   0.000218  -0.000319   0.000028  -0.000035
    16  C    0.009802   0.003039   0.002231  -0.000227   0.000093  -0.000384
    17  H    0.000041  -0.000002  -0.000009   0.000023   0.000009   0.000004
    18  H    0.000080   0.000041  -0.000027  -0.000009   0.000011   0.000001
    19  H   -0.000361   0.000117   0.000110   0.000016  -0.000049  -0.000003
    20  C   -0.001774  -0.000003   0.000599   0.000132  -0.000453   0.000100
    21  N    0.012819  -0.003118   0.000291  -0.002161  -0.000224   0.000036
    22  H   -0.000509   0.000010  -0.000012   0.000113   0.000083   0.000005
    23  O    0.000124  -0.000007  -0.000002   0.000000   0.000003  -0.000002
    24  H    0.000009  -0.000002   0.000020  -0.000002  -0.000004  -0.000001
    25  O    0.003524   0.000154  -0.000013   0.000061  -0.000004   0.000045
    26  Cu   0.081333   0.042429  -0.020310  -0.001698   0.000640  -0.000321
    27  Cl  -0.025365  -0.003973   0.001250   0.005181   0.002598   0.002650
    28  O   -0.015986  -0.006640   0.000600  -0.000610  -0.000551   0.000125
    29  H   -0.001345   0.000111   0.001590  -0.000203  -0.000288  -0.000036
    30  O   -0.029833   0.000309   0.000295  -0.000935  -0.000172  -0.000022
    31  H   -0.001172  -0.000022   0.000129   0.001068  -0.000067   0.000313
    32  H   -0.001725   0.000099   0.000156   0.001442  -0.000356   0.000101
    33  H    0.000514  -0.005234  -0.000029  -0.000820   0.000665   0.000114
    34  H   -0.000090   0.000263   0.000245  -0.003317   0.000417  -0.000655
    35  H    0.002922   0.002057  -0.002805   0.001750   0.000856   0.000135
              13         14         15         16         17         18
     1  C    0.003999   0.016558   0.000360  -0.001618  -0.000111  -0.000021
     2  C   -0.106972  -0.012038   0.007214   0.033829  -0.000762  -0.000088
     3  H    0.000753  -0.000449   0.000025  -0.000170   0.000011  -0.000007
     4  H    0.001383  -0.001670   0.000064   0.000229  -0.000015  -0.000002
     5  H   -0.008299   0.001595  -0.000511   0.000445   0.000021   0.000024
     6  C    0.099930   0.007035   0.003219   0.010065  -0.000288  -0.000488
     7  O    0.005098   0.005237  -0.003351   0.009802   0.000041   0.000080
     8  O   -0.003807   0.003195  -0.000870   0.003039  -0.000002   0.000041
     9  H    0.000127  -0.001155   0.000218   0.002231  -0.000009  -0.000027
    10  N    0.338594   0.319273  -0.000319  -0.000227   0.000023  -0.000009
    11  H   -0.000944  -0.001474   0.000028   0.000093   0.000009   0.000011
    12  H   -0.017194  -0.005374  -0.000035  -0.000384   0.000004   0.000001
    13  H    0.319229  -0.016334  -0.000134  -0.000424   0.000005  -0.000020
    14  H   -0.016334   0.324883   0.000006   0.000086   0.000001   0.000001
    15  C   -0.000134   0.000006   6.240170  -0.539525   0.295774   0.435495
    16  C   -0.000424   0.000086  -0.539525   8.094317   0.081204  -0.138018
    17  H    0.000005   0.000001   0.295774   0.081204   0.511896  -0.028070
    18  H   -0.000020   0.000001   0.435495  -0.138018  -0.028070   0.541952
    19  H    0.000030  -0.000003   0.406108  -0.042292  -0.037893  -0.032752
    20  C    0.000221  -0.000051  -0.213342  -0.891201  -0.037696   0.035935
    21  N    0.000363   0.000328  -0.077303  -0.394352   0.002420   0.033667
    22  H   -0.000080   0.000005  -0.008051   0.477307   0.001382  -0.011432
    23  O   -0.000005   0.000000   0.004910  -0.020793  -0.002515   0.001602
    24  H    0.000007   0.000000   0.014348   0.018301  -0.005664   0.000053
    25  O    0.000009  -0.000008   0.024795  -0.049899   0.001551  -0.002541
    26  Cu   0.007669  -0.000626   0.045449  -0.592993   0.005457   0.008594
    27  Cl  -0.002694  -0.000035   0.013571  -0.049135  -0.000053   0.000132
    28  O   -0.000114  -0.000020  -0.006929   0.051048  -0.000776  -0.000037
    29  H   -0.000150  -0.000010   0.006299   0.017872  -0.000161  -0.000345
    30  O   -0.000249   0.000074  -0.005349   0.065570  -0.000867  -0.000314
    31  H    0.001096  -0.000048  -0.000535  -0.005995   0.000216  -0.000038
    32  H    0.000858  -0.000071  -0.005455   0.005925  -0.003461  -0.002626
    33  H    0.000549  -0.000187   0.015665  -0.015558   0.006647  -0.004012
    34  H   -0.004687   0.000467   0.000761  -0.000157  -0.000069   0.000096
    35  H    0.000875  -0.000083  -0.005037   0.002523   0.000496  -0.000095
              19         20         21         22         23         24
     1  C    0.000579   0.000579  -0.005188   0.000480  -0.000008  -0.000001
     2  C    0.001678   0.000898   0.012720   0.000337   0.000102   0.000247
     3  H    0.000059  -0.000075   0.000579  -0.000140   0.000001   0.000001
     4  H    0.000061   0.000070  -0.000188   0.000012   0.000000   0.000002
     5  H   -0.000165   0.000051  -0.000744   0.000298  -0.000006  -0.000009
     6  C    0.002706   0.007591   0.034556   0.000397   0.000143   0.000447
     7  O   -0.000361  -0.001774   0.012819  -0.000509   0.000124   0.000009
     8  O    0.000117  -0.000003  -0.003118   0.000010  -0.000007  -0.000002
     9  H    0.000110   0.000599   0.000291  -0.000012  -0.000002   0.000020
    10  N    0.000016   0.000132  -0.002161   0.000113   0.000000  -0.000002
    11  H   -0.000049  -0.000453  -0.000224   0.000083   0.000003  -0.000004
    12  H   -0.000003   0.000100   0.000036   0.000005  -0.000002  -0.000001
    13  H    0.000030   0.000221   0.000363  -0.000080  -0.000005   0.000007
    14  H   -0.000003  -0.000051   0.000328   0.000005   0.000000   0.000000
    15  C    0.406108  -0.213342  -0.077303  -0.008051   0.004910   0.014348
    16  C   -0.042292  -0.891201  -0.394352   0.477307  -0.020793   0.018301
    17  H   -0.037893  -0.037696   0.002420   0.001382  -0.002515  -0.005664
    18  H   -0.032752   0.035935   0.033667  -0.011432   0.001602   0.000053
    19  H    0.527767   0.007942  -0.024878  -0.001675  -0.000920   0.005726
    20  C    0.007942   6.444811   0.163152  -0.084354   0.229975  -0.010656
    21  N   -0.024878   0.163152   7.157829  -0.067598  -0.006220   0.007751
    22  H   -0.001675  -0.084354  -0.067598   0.394175  -0.007999  -0.007056
    23  O   -0.000920   0.229975  -0.006220  -0.007999   7.792503   0.237082
    24  H    0.005726  -0.010656   0.007751  -0.007056   0.237082   0.440684
    25  O   -0.001393   0.330420   0.019986  -0.001433  -0.076232   0.006797
    26  Cu   0.000356  -0.234574  -0.533204   0.000197   0.001936  -0.022746
    27  Cl   0.001239   0.027384  -0.049188   0.002430   0.000286   0.000603
    28  O    0.000104   0.020636  -0.006028   0.001742  -0.001183   0.000233
    29  H    0.000541   0.003271   0.009790  -0.000404   0.000273   0.000760
    30  O    0.000845   0.003970  -0.038377   0.000238  -0.000136   0.000461
    31  H    0.000070   0.001597   0.002629   0.000237  -0.000122   0.000041
    32  H    0.001801   0.026856   0.339816   0.003605  -0.004628   0.002980
    33  H   -0.007255  -0.020822   0.366301  -0.003123   0.001467  -0.000056
    34  H   -0.000009   0.003078   0.007875  -0.000088   0.000240  -0.000019
    35  H   -0.000263  -0.007780   0.005259   0.000757  -0.000138  -0.000070
              25         26         27         28         29         30
     1  C   -0.000058   0.006075   0.002101  -0.002822   0.000188   0.001622
     2  C   -0.000441  -0.503542   0.016691   0.041505   0.021550   0.013043
     3  H   -0.000012  -0.004175   0.000303   0.000249   0.000062   0.000138
     4  H    0.000004  -0.005260   0.000335   0.000141   0.000139   0.000067
     5  H   -0.000009   0.007634  -0.000071  -0.000197  -0.000104  -0.000139
     6  C    0.003819  -0.083689   0.119387   0.034642   0.008578   0.022820
     7  O    0.003524   0.081333  -0.025365  -0.015986  -0.001345  -0.029833
     8  O    0.000154   0.042429  -0.003973  -0.006640   0.000111   0.000309
     9  H   -0.000013  -0.020310   0.001250   0.000600   0.001590   0.000295
    10  N    0.000061  -0.001698   0.005181  -0.000610  -0.000203  -0.000935
    11  H   -0.000004   0.000640   0.002598  -0.000551  -0.000288  -0.000172
    12  H    0.000045  -0.000321   0.002650   0.000125  -0.000036  -0.000022
    13  H    0.000009   0.007669  -0.002694  -0.000114  -0.000150  -0.000249
    14  H   -0.000008  -0.000626  -0.000035  -0.000020  -0.000010   0.000074
    15  C    0.024795   0.045449   0.013571  -0.006929   0.006299  -0.005349
    16  C   -0.049899  -0.592993  -0.049135   0.051048   0.017872   0.065570
    17  H    0.001551   0.005457  -0.000053  -0.000776  -0.000161  -0.000867
    18  H   -0.002541   0.008594   0.000132  -0.000037  -0.000345  -0.000314
    19  H   -0.001393   0.000356   0.001239   0.000104   0.000541   0.000845
    20  C    0.330420  -0.234574   0.027384   0.020636   0.003271   0.003970
    21  N    0.019986  -0.533204  -0.049188  -0.006028   0.009790  -0.038377
    22  H   -0.001433   0.000197   0.002430   0.001742  -0.000404   0.000238
    23  O   -0.076232   0.001936   0.000286  -0.001183   0.000273  -0.000136
    24  H    0.006797  -0.022746   0.000603   0.000233   0.000760   0.000461
    25  O    7.980297   0.115148  -0.029207  -0.001026  -0.003431  -0.005830
    26  Cu   0.115148  30.949892  -0.489537  -0.050792  -0.079567   0.031295
    27  Cl  -0.029207  -0.489537  18.187241  -0.031010   0.036311  -0.036002
    28  O   -0.001026  -0.050792  -0.031010   7.743471   0.326634   0.018262
    29  H   -0.003431  -0.079567   0.036311   0.326634   0.373463   0.002932
    30  O   -0.005830   0.031295  -0.036002   0.018262   0.002932   7.688805
    31  H   -0.004152   0.005625   0.024586   0.000598  -0.000741   0.320131
    32  H   -0.008517  -0.041455  -0.004885   0.005280   0.001501   0.004163
    33  H    0.001863   0.026035  -0.015343   0.004290  -0.001535  -0.004167
    34  H    0.001265  -0.028917   0.006717   0.001760   0.000673   0.332621
    35  H    0.001330   0.011897   0.007311   0.318458  -0.032998  -0.000125
              31         32         33         34         35
     1  C    0.000961   0.001855  -0.008255  -0.003373  -0.001570
     2  C   -0.003752  -0.001335  -0.015227   0.037062  -0.046754
     3  H    0.000029   0.000076  -0.000129  -0.000137   0.000863
     4  H    0.000047   0.000178  -0.000572   0.000191  -0.000312
     5  H   -0.000206  -0.000724   0.000492   0.000735  -0.000345
     6  C    0.002419   0.006537  -0.006449  -0.024070   0.022081
     7  O   -0.001172  -0.001725   0.000514  -0.000090   0.002922
     8  O   -0.000022   0.000099  -0.005234   0.000263   0.002057
     9  H    0.000129   0.000156  -0.000029   0.000245  -0.002805
    10  N    0.001068   0.001442  -0.000820  -0.003317   0.001750
    11  H   -0.000067  -0.000356   0.000665   0.000417   0.000856
    12  H    0.000313   0.000101   0.000114  -0.000655   0.000135
    13  H    0.001096   0.000858   0.000549  -0.004687   0.000875
    14  H   -0.000048  -0.000071  -0.000187   0.000467  -0.000083
    15  C   -0.000535  -0.005455   0.015665   0.000761  -0.005037
    16  C   -0.005995   0.005925  -0.015558  -0.000157   0.002523
    17  H    0.000216  -0.003461   0.006647  -0.000069   0.000496
    18  H   -0.000038  -0.002626  -0.004012   0.000096  -0.000095
    19  H    0.000070   0.001801  -0.007255  -0.000009  -0.000263
    20  C    0.001597   0.026856  -0.020822   0.003078  -0.007780
    21  N    0.002629   0.339816   0.366301   0.007875   0.005259
    22  H    0.000237   0.003605  -0.003123  -0.000088   0.000757
    23  O   -0.000122  -0.004628   0.001467   0.000240  -0.000138
    24  H    0.000041   0.002980  -0.000056  -0.000019  -0.000070
    25  O   -0.004152  -0.008517   0.001863   0.001265   0.001330
    26  Cu   0.005625  -0.041455   0.026035  -0.028917   0.011897
    27  Cl   0.024586  -0.004885  -0.015343   0.006717   0.007311
    28  O    0.000598   0.005280   0.004290   0.001760   0.318458
    29  H   -0.000741   0.001501  -0.001535   0.000673  -0.032998
    30  O    0.320131   0.004163  -0.004167   0.332621  -0.000125
    31  H    0.355199  -0.000117   0.000757  -0.030340   0.000257
    32  H   -0.000117   0.365085  -0.023524  -0.005924  -0.000900
    33  H    0.000757  -0.023524   0.366088  -0.000295  -0.002246
    34  H   -0.030340  -0.005924  -0.000295   0.364259  -0.001097
    35  H    0.000257  -0.000900  -0.002246  -0.001097   0.346122
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.001244   0.002525  -0.000077   0.000162  -0.000085  -0.001394
     2  C    0.002525  -0.034068   0.000210  -0.001578   0.001024   0.027662
     3  H   -0.000077   0.000210  -0.000094  -0.000067   0.000045   0.000051
     4  H    0.000162  -0.001578  -0.000067  -0.000317   0.000139   0.001703
     5  H   -0.000085   0.001024   0.000045   0.000139  -0.000096  -0.000850
     6  C   -0.001394   0.027662   0.000051   0.001703  -0.000850  -0.032488
     7  O    0.000357   0.000638   0.000040   0.000086  -0.000095   0.001146
     8  O   -0.000269  -0.000522  -0.000019  -0.000034   0.000013   0.001076
     9  H   -0.000070  -0.000991  -0.000015  -0.000060   0.000033   0.000919
    10  N   -0.000806   0.002629  -0.000122  -0.000225   0.000082  -0.000736
    11  H    0.000111  -0.001704  -0.000008  -0.000049   0.000035   0.001289
    12  H   -0.000016   0.000008  -0.000016  -0.000038   0.000016  -0.000003
    13  H    0.000207  -0.000096   0.000009   0.000053  -0.000032  -0.000022
    14  H    0.000022  -0.000093   0.000016   0.000044  -0.000018  -0.000117
    15  C   -0.000009  -0.000032  -0.000008   0.000000   0.000013  -0.000841
    16  C    0.000038  -0.000112   0.000013  -0.000006  -0.000014   0.001579
    17  H   -0.000004   0.000003  -0.000001   0.000000   0.000001  -0.000061
    18  H    0.000004  -0.000001   0.000000   0.000000  -0.000001   0.000050
    19  H   -0.000020  -0.000021  -0.000003  -0.000002   0.000009  -0.000115
    20  C    0.000052   0.000319   0.000010   0.000008  -0.000018   0.001417
    21  N    0.000533   0.000171   0.000052   0.000046  -0.000061   0.003427
    22  H   -0.000017  -0.000024  -0.000002  -0.000002   0.000002  -0.000137
    23  O    0.000000  -0.000001   0.000000   0.000000   0.000000  -0.000019
    24  H   -0.000001   0.000002   0.000000   0.000000   0.000000  -0.000019
    25  O    0.000000  -0.000035   0.000000   0.000000   0.000000   0.000098
    26  Cu   0.000316   0.003616   0.000033   0.000153  -0.000179  -0.000128
    27  Cl  -0.000169  -0.000241  -0.000017  -0.000002   0.000039  -0.007123
    28  O   -0.000153   0.000209  -0.000012  -0.000015   0.000008   0.000859
    29  H   -0.000024  -0.000224  -0.000006  -0.000006   0.000008  -0.000558
    30  O   -0.000112  -0.000244  -0.000008  -0.000022   0.000022  -0.000087
    31  H   -0.000011  -0.000044  -0.000001  -0.000002   0.000004  -0.000273
    32  H    0.000024  -0.000017   0.000006   0.000002  -0.000006   0.000331
    33  H    0.000010   0.000300   0.000001   0.000011  -0.000036   0.000293
    34  H   -0.000019   0.000024   0.000002   0.000000   0.000001   0.000001
    35  H    0.000054   0.000309  -0.000014   0.000017   0.000002  -0.001061
               7          8          9         10         11         12
     1  C    0.000357  -0.000269  -0.000070  -0.000806   0.000111  -0.000016
     2  C    0.000638  -0.000522  -0.000991   0.002629  -0.001704   0.000008
     3  H    0.000040  -0.000019  -0.000015  -0.000122  -0.000008  -0.000016
     4  H    0.000086  -0.000034  -0.000060  -0.000225  -0.000049  -0.000038
     5  H   -0.000095   0.000013   0.000033   0.000082   0.000035   0.000016
     6  C    0.001146   0.001076   0.000919  -0.000736   0.001289  -0.000003
     7  O   -0.002146   0.000272   0.000161   0.000223   0.000034   0.000026
     8  O    0.000272  -0.000314  -0.000063  -0.000040   0.000088  -0.000018
     9  H    0.000161  -0.000063  -0.000158  -0.000061  -0.000056  -0.000017
    10  N    0.000223  -0.000040  -0.000061  -0.001658   0.000106  -0.000183
    11  H    0.000034   0.000088  -0.000056   0.000106  -0.000008  -0.000028
    12  H    0.000026  -0.000018  -0.000017  -0.000183  -0.000028  -0.000009
    13  H   -0.000072  -0.000003   0.000024   0.000250  -0.000023   0.000057
    14  H   -0.000012   0.000001   0.000002   0.000258   0.000005   0.000019
    15  C   -0.000204   0.000063  -0.000003   0.000005   0.000008  -0.000004
    16  C    0.000571  -0.000218  -0.000002  -0.000045  -0.000058   0.000004
    17  H   -0.000001   0.000003  -0.000001  -0.000001   0.000001   0.000000
    18  H   -0.000001  -0.000002   0.000001   0.000000   0.000000   0.000000
    19  H    0.000004   0.000008  -0.000004  -0.000001   0.000001  -0.000001
    20  C   -0.000077  -0.000014   0.000027   0.000012   0.000006   0.000011
    21  N   -0.002400   0.000045   0.000133   0.000151  -0.000030   0.000058
    22  H    0.000004   0.000014  -0.000008  -0.000001   0.000003  -0.000001
    23  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H   -0.000001   0.000002   0.000000   0.000000   0.000000   0.000000
    25  O   -0.000082   0.000007   0.000001  -0.000001  -0.000002   0.000000
    26  Cu   0.000380  -0.000686   0.000249  -0.000074   0.000094   0.000368
    27  Cl  -0.001306   0.001169  -0.000044   0.000349   0.000246  -0.000190
    28  O    0.001946  -0.000585  -0.000116  -0.000072  -0.000059  -0.000010
    29  H   -0.000004   0.000105  -0.000034  -0.000007   0.000000  -0.000007
    30  O    0.001687  -0.000209  -0.000018  -0.000147  -0.000047  -0.000037
    31  H   -0.000027   0.000014  -0.000004   0.000008   0.000004  -0.000012
    32  H    0.000001  -0.000006   0.000002   0.000013  -0.000004   0.000004
    33  H    0.000233  -0.000061   0.000014  -0.000019   0.000015   0.000006
    34  H   -0.000160   0.000046  -0.000005   0.000064   0.000016  -0.000006
    35  H   -0.000530   0.000264   0.000103   0.000027   0.000065  -0.000007
              13         14         15         16         17         18
     1  C    0.000207   0.000022  -0.000009   0.000038  -0.000004   0.000004
     2  C   -0.000096  -0.000093  -0.000032  -0.000112   0.000003  -0.000001
     3  H    0.000009   0.000016  -0.000008   0.000013  -0.000001   0.000000
     4  H    0.000053   0.000044   0.000000  -0.000006   0.000000   0.000000
     5  H   -0.000032  -0.000018   0.000013  -0.000014   0.000001  -0.000001
     6  C   -0.000022  -0.000117  -0.000841   0.001579  -0.000061   0.000050
     7  O   -0.000072  -0.000012  -0.000204   0.000571  -0.000001  -0.000001
     8  O   -0.000003   0.000001   0.000063  -0.000218   0.000003  -0.000002
     9  H    0.000024   0.000002  -0.000003  -0.000002  -0.000001   0.000001
    10  N    0.000250   0.000258   0.000005  -0.000045  -0.000001   0.000000
    11  H   -0.000023   0.000005   0.000008  -0.000058   0.000001   0.000000
    12  H    0.000057   0.000019  -0.000004   0.000004   0.000000   0.000000
    13  H   -0.000097  -0.000040   0.000001   0.000009   0.000001   0.000000
    14  H   -0.000040  -0.000045   0.000001  -0.000003   0.000000   0.000000
    15  C    0.000001   0.000001   0.009120  -0.013052   0.000244  -0.001183
    16  C    0.000009  -0.000003  -0.013052   0.019852  -0.000811   0.001641
    17  H    0.000001   0.000000   0.000244  -0.000811  -0.000085  -0.000034
    18  H    0.000000   0.000000  -0.001183   0.001641  -0.000034   0.000957
    19  H    0.000001   0.000000   0.000693  -0.001249   0.000052  -0.000036
    20  C   -0.000020   0.000000   0.003961   0.002384   0.000484  -0.000474
    21  N   -0.000146  -0.000006   0.004961  -0.016372   0.000494  -0.000742
    22  H    0.000002   0.000000  -0.000094   0.000132  -0.000034   0.000142
    23  O    0.000000   0.000000  -0.000900   0.000297  -0.000056   0.000037
    24  H    0.000000   0.000000   0.000477  -0.000866   0.000018  -0.000069
    25  O    0.000001   0.000000  -0.001092   0.002396  -0.000052   0.000057
    26  Cu  -0.000185  -0.000054   0.002629  -0.011200  -0.000126   0.000326
    27  Cl  -0.000030   0.000027   0.001439  -0.009692   0.000034  -0.000012
    28  O    0.000037  -0.000002  -0.002190   0.009593  -0.000067   0.000091
    29  H    0.000005   0.000001  -0.000089  -0.000718  -0.000007   0.000014
    30  O    0.000133   0.000001  -0.001849   0.006708  -0.000115   0.000049
    31  H    0.000009   0.000002   0.000090  -0.000412   0.000002   0.000000
    32  H   -0.000011  -0.000001  -0.000064   0.001588  -0.000023  -0.000009
    33  H    0.000000  -0.000002  -0.001008   0.002783  -0.000026   0.000071
    34  H   -0.000026   0.000001   0.000185  -0.000627   0.000008  -0.000002
    35  H   -0.000023   0.000003   0.000498  -0.002218   0.000015  -0.000029
              19         20         21         22         23         24
     1  C   -0.000020   0.000052   0.000533  -0.000017   0.000000  -0.000001
     2  C   -0.000021   0.000319   0.000171  -0.000024  -0.000001   0.000002
     3  H   -0.000003   0.000010   0.000052  -0.000002   0.000000   0.000000
     4  H   -0.000002   0.000008   0.000046  -0.000002   0.000000   0.000000
     5  H    0.000009  -0.000018  -0.000061   0.000002   0.000000   0.000000
     6  C   -0.000115   0.001417   0.003427  -0.000137  -0.000019  -0.000019
     7  O    0.000004  -0.000077  -0.002400   0.000004   0.000000  -0.000001
     8  O    0.000008  -0.000014   0.000045   0.000014   0.000000   0.000002
     9  H   -0.000004   0.000027   0.000133  -0.000008   0.000000   0.000000
    10  N   -0.000001   0.000012   0.000151  -0.000001   0.000000   0.000000
    11  H    0.000001   0.000006  -0.000030   0.000003   0.000000   0.000000
    12  H   -0.000001   0.000011   0.000058  -0.000001   0.000000   0.000000
    13  H    0.000001  -0.000020  -0.000146   0.000002   0.000000   0.000000
    14  H    0.000000   0.000000  -0.000006   0.000000   0.000000   0.000000
    15  C    0.000693   0.003961   0.004961  -0.000094  -0.000900   0.000477
    16  C   -0.001249   0.002384  -0.016372   0.000132   0.000297  -0.000866
    17  H    0.000052   0.000484   0.000494  -0.000034  -0.000056   0.000018
    18  H   -0.000036  -0.000474  -0.000742   0.000142   0.000037  -0.000069
    19  H    0.000053   0.000534   0.000514  -0.000048  -0.000030   0.000013
    20  C    0.000534  -0.010090  -0.006643   0.000589   0.001326   0.000239
    21  N    0.000514  -0.006643   0.100854   0.001455  -0.000158   0.000389
    22  H   -0.000048   0.000589   0.001455  -0.000252  -0.000002  -0.000029
    23  O   -0.000030   0.001326  -0.000158  -0.000002  -0.000116   0.000003
    24  H    0.000013   0.000239   0.000389  -0.000029   0.000003   0.000039
    25  O   -0.000018   0.000528  -0.002092  -0.000066  -0.000027  -0.000068
    26  Cu  -0.000237   0.002904   0.001814  -0.001140  -0.000292  -0.000102
    27  Cl   0.000057   0.007716   0.014316   0.000052  -0.000251   0.000093
    28  O   -0.000140  -0.001057  -0.013997  -0.000341   0.000103  -0.000082
    29  H   -0.000014   0.000871   0.001065  -0.000030  -0.000023  -0.000004
    30  O   -0.000120  -0.001281  -0.009835  -0.000091   0.000049  -0.000046
    31  H    0.000000   0.000314   0.000709  -0.000006  -0.000011   0.000003
    32  H    0.000032  -0.000786  -0.001625  -0.000022   0.000037   0.000008
    33  H   -0.000135  -0.000613  -0.002080  -0.000122   0.000030  -0.000021
    34  H    0.000017   0.000191   0.000495   0.000005  -0.000007   0.000005
    35  H    0.000048   0.000422   0.001882   0.000110  -0.000026   0.000023
              25         26         27         28         29         30
     1  C    0.000000   0.000316  -0.000169  -0.000153  -0.000024  -0.000112
     2  C   -0.000035   0.003616  -0.000241   0.000209  -0.000224  -0.000244
     3  H    0.000000   0.000033  -0.000017  -0.000012  -0.000006  -0.000008
     4  H    0.000000   0.000153  -0.000002  -0.000015  -0.000006  -0.000022
     5  H    0.000000  -0.000179   0.000039   0.000008   0.000008   0.000022
     6  C    0.000098  -0.000128  -0.007123   0.000859  -0.000558  -0.000087
     7  O   -0.000082   0.000380  -0.001306   0.001946  -0.000004   0.001687
     8  O    0.000007  -0.000686   0.001169  -0.000585   0.000105  -0.000209
     9  H    0.000001   0.000249  -0.000044  -0.000116  -0.000034  -0.000018
    10  N   -0.000001  -0.000074   0.000349  -0.000072  -0.000007  -0.000147
    11  H   -0.000002   0.000094   0.000246  -0.000059   0.000000  -0.000047
    12  H    0.000000   0.000368  -0.000190  -0.000010  -0.000007  -0.000037
    13  H    0.000001  -0.000185  -0.000030   0.000037   0.000005   0.000133
    14  H    0.000000  -0.000054   0.000027  -0.000002   0.000001   0.000001
    15  C   -0.001092   0.002629   0.001439  -0.002190  -0.000089  -0.001849
    16  C    0.002396  -0.011200  -0.009692   0.009593  -0.000718   0.006708
    17  H   -0.000052  -0.000126   0.000034  -0.000067  -0.000007  -0.000115
    18  H    0.000057   0.000326  -0.000012   0.000091   0.000014   0.000049
    19  H   -0.000018  -0.000237   0.000057  -0.000140  -0.000014  -0.000120
    20  C    0.000528   0.002904   0.007716  -0.001057   0.000871  -0.001281
    21  N   -0.002092   0.001814   0.014316  -0.013997   0.001065  -0.009835
    22  H   -0.000066  -0.001140   0.000052  -0.000341  -0.000030  -0.000091
    23  O   -0.000027  -0.000292  -0.000251   0.000103  -0.000023   0.000049
    24  H   -0.000068  -0.000102   0.000093  -0.000082  -0.000004  -0.000046
    25  O    0.001574   0.000426  -0.003624   0.001674  -0.000128   0.001694
    26  Cu   0.000426   0.886803  -0.030718  -0.025533   0.001000  -0.024834
    27  Cl  -0.003624  -0.030718   0.147310  -0.025197   0.001159  -0.025748
    28  O    0.001674  -0.025533  -0.025197   0.083402  -0.002892   0.003526
    29  H   -0.000128   0.001000   0.001159  -0.002892  -0.000894  -0.000134
    30  O    0.001694  -0.024834  -0.025748   0.003526  -0.000134   0.079528
    31  H   -0.000108   0.000918   0.001771  -0.000199   0.000002  -0.003024
    32  H    0.000073  -0.001276   0.000089   0.000108   0.000029   0.000616
    33  H   -0.000016  -0.001506  -0.000307   0.000770   0.000019   0.000453
    34  H   -0.000056   0.000862   0.002882  -0.000254   0.000009  -0.004017
    35  H   -0.000101   0.002001   0.004284  -0.006189   0.000950  -0.000612
              31         32         33         34         35
     1  C   -0.000011   0.000024   0.000010  -0.000019   0.000054
     2  C   -0.000044  -0.000017   0.000300   0.000024   0.000309
     3  H   -0.000001   0.000006   0.000001   0.000002  -0.000014
     4  H   -0.000002   0.000002   0.000011   0.000000   0.000017
     5  H    0.000004  -0.000006  -0.000036   0.000001   0.000002
     6  C   -0.000273   0.000331   0.000293   0.000001  -0.001061
     7  O   -0.000027   0.000001   0.000233  -0.000160  -0.000530
     8  O    0.000014  -0.000006  -0.000061   0.000046   0.000264
     9  H   -0.000004   0.000002   0.000014  -0.000005   0.000103
    10  N    0.000008   0.000013  -0.000019   0.000064   0.000027
    11  H    0.000004  -0.000004   0.000015   0.000016   0.000065
    12  H   -0.000012   0.000004   0.000006  -0.000006  -0.000007
    13  H    0.000009  -0.000011   0.000000  -0.000026  -0.000023
    14  H    0.000002  -0.000001  -0.000002   0.000001   0.000003
    15  C    0.000090  -0.000064  -0.001008   0.000185   0.000498
    16  C   -0.000412   0.001588   0.002783  -0.000627  -0.002218
    17  H    0.000002  -0.000023  -0.000026   0.000008   0.000015
    18  H    0.000000  -0.000009   0.000071  -0.000002  -0.000029
    19  H    0.000000   0.000032  -0.000135   0.000017   0.000048
    20  C    0.000314  -0.000786  -0.000613   0.000191   0.000422
    21  N    0.000709  -0.001625  -0.002080   0.000495   0.001882
    22  H   -0.000006  -0.000022  -0.000122   0.000005   0.000110
    23  O   -0.000011   0.000037   0.000030  -0.000007  -0.000026
    24  H    0.000003   0.000008  -0.000021   0.000005   0.000023
    25  O   -0.000108   0.000073  -0.000016  -0.000056  -0.000101
    26  Cu   0.000918  -0.001276  -0.001506   0.000862   0.002001
    27  Cl   0.001771   0.000089  -0.000307   0.002882   0.004284
    28  O   -0.000199   0.000108   0.000770  -0.000254  -0.006189
    29  H    0.000002   0.000029   0.000019   0.000009   0.000950
    30  O   -0.003024   0.000616   0.000453  -0.004017  -0.000612
    31  H   -0.000294   0.000009   0.000010   0.000767   0.000046
    32  H    0.000009  -0.002398   0.000133  -0.000018  -0.000003
    33  H    0.000010   0.000133  -0.001637  -0.000055  -0.000175
    34  H    0.000767  -0.000018  -0.000055   0.001274   0.000092
    35  H    0.000046  -0.000003  -0.000175   0.000092   0.002304
 Mulliken charges and spin densities:
               1          2
     1  C   -0.470560  -0.000084
     2  C   -0.393695  -0.000398
     3  H    0.189132   0.000001
     4  H    0.214508  -0.000003
     5  H    0.206409   0.000004
     6  C   -0.017635  -0.004129
     7  O   -0.161224   0.000691
     8  O   -0.197946   0.000126
     9  H    0.336508  -0.000061
    10  N   -0.161936  -0.000020
    11  H    0.327493   0.000051
    12  H    0.377889  -0.000029
    13  H    0.381311  -0.000026
    14  H    0.360893   0.000008
    15  C   -0.647734   0.001766
    16  C   -0.131146  -0.008086
    17  H    0.211252  -0.000144
    18  H    0.163257   0.000844
    19  H    0.192057  -0.000156
    20  C    0.193512   0.003249
    21  N    0.030603   0.077376
    22  H    0.310142   0.000041
    23  O   -0.149733  -0.000038
    24  H    0.309735   0.000003
    25  O   -0.306863   0.000962
    26  Cu   0.345744   0.806620
    27  Cl  -0.721812   0.078360
    28  O   -0.445055   0.023163
    29  H    0.308778  -0.000567
    30  O   -0.385145   0.021826
    31  H    0.329300   0.000253
    32  H    0.337387  -0.003159
    33  H    0.343391  -0.002666
    34  H    0.344517   0.001695
    35  H    0.376667   0.002531
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.139488  -0.000082
     2  C   -0.066202  -0.000347
     6  C   -0.017635  -0.004129
     7  O   -0.161224   0.000691
     8  O    0.138562   0.000064
    10  N    0.958157  -0.000067
    15  C   -0.081168   0.002309
    16  C    0.178996  -0.008045
    20  C    0.193512   0.003249
    21  N    0.711381   0.071551
    23  O    0.160002  -0.000035
    25  O   -0.306863   0.000962
    26  Cu   0.345744   0.806620
    27  Cl  -0.721812   0.078360
    28  O    0.240390   0.025126
    30  O    0.288672   0.023773
 APT charges:
               1
     1  C    0.006469
     2  C    0.271072
     3  H    0.047055
     4  H    0.028870
     5  H    0.030535
     6  C    1.543056
     7  O   -1.140434
     8  O   -0.971140
     9  H    0.450054
    10  N   -0.390910
    11  H    0.046237
    12  H    0.313749
    13  H    0.331132
    14  H    0.320318
    15  C    0.010775
    16  C    0.273788
    17  H    0.009107
    18  H   -0.005453
    19  H    0.021047
    20  C    1.570195
    21  N   -0.675203
    22  H    0.033447
    23  O   -0.972418
    24  H    0.442123
    25  O   -1.154036
    26  Cu   1.923795
    27  Cl  -0.887317
    28  O   -0.835901
    29  H    0.405039
    30  O   -0.818491
    31  H    0.407526
    32  H    0.240146
    33  H    0.246326
    34  H    0.413001
    35  H    0.466443
 Sum of APT charges =   2.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.112929
     2  C    0.317308
     6  C    1.543056
     7  O   -1.140434
     8  O   -0.521085
    10  N    0.574289
    15  C    0.035476
    16  C    0.307235
    20  C    1.570195
    21  N   -0.188732
    23  O   -0.530296
    25  O   -1.154036
    26  Cu   1.923795
    27  Cl  -0.887317
    28  O    0.035580
    30  O    0.002036
 Electronic spatial extent (au):  <R**2>=           5739.0998
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             22.3372    Y=            -14.2931    Z=             -3.7055  Tot=             26.7764
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             30.9369   YY=           -102.8204   ZZ=            -69.9423
   XY=             15.7959   XZ=            -12.6545   YZ=             -8.2520
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             78.2122   YY=            -55.5451   ZZ=            -22.6671
   XY=             15.7959   XZ=            -12.6545   YZ=             -8.2520
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            465.0163  YYY=            -85.9357  ZZZ=             -5.5763  XYY=             -8.1138
  XXY=           -121.5011  XXZ=            -55.9370  XZZ=             63.7348  YZZ=             16.4819
  YYZ=            -19.3868  XYZ=            -12.9739
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1914.9341 YYYY=          -1712.7423 ZZZZ=           -457.3779 XXXY=            221.1351
 XXXZ=           -384.8708 YYYX=             55.2447 YYYZ=            -61.7141 ZZZX=            -26.4325
 ZZZY=            -52.9805 XXYY=           -794.6313 XXZZ=           -607.5207 YYZZ=           -328.1028
 XXYZ=            -74.0748 YYXZ=             -3.8156 ZZXY=            -25.3617
 N-N= 1.933286087543D+03 E-N=-1.072134853962D+04  KE= 2.896914471740D+03
  Exact polarizability: 171.514   5.597 178.397  -0.476  -2.154 154.679
 Approx polarizability: 149.326   3.054 155.159   1.437  -3.311 143.427
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00001      -0.00629      -0.00224      -0.00210
     2  C(13)              0.00002       0.02790       0.00995       0.00931
     3  H(1)               0.00000       0.00038       0.00014       0.00013
     4  H(1)               0.00000       0.00044       0.00016       0.00015
     5  H(1)               0.00000       0.00139       0.00050       0.00046
     6  C(13)             -0.00008      -0.08852      -0.03159      -0.02953
     7  O(17)             -0.00116       0.70099       0.25013       0.23383
     8  O(17)             -0.00015       0.08990       0.03208       0.02999
     9  H(1)               0.00000      -0.01202      -0.00429      -0.00401
    10  N(14)             -0.00001      -0.00463      -0.00165      -0.00154
    11  H(1)               0.00000      -0.01477      -0.00527      -0.00493
    12  H(1)               0.00000       0.00078       0.00028       0.00026
    13  H(1)               0.00000      -0.00029      -0.00010      -0.00010
    14  H(1)               0.00000      -0.00066      -0.00023      -0.00022
    15  C(13)              0.00237       2.66180       0.94980       0.88788
    16  C(13)             -0.00202      -2.27596      -0.81212      -0.75918
    17  H(1)              -0.00004      -0.19187      -0.06847      -0.06400
    18  H(1)               0.00036       1.62367       0.57937       0.54160
    19  H(1)               0.00005       0.23686       0.08452       0.07901
    20  C(13)              0.00012       0.12992       0.04636       0.04334
    21  N(14)              0.06675      21.56591       7.69525       7.19361
    22  H(1)               0.00006       0.24989       0.08917       0.08336
    23  O(17)             -0.00005       0.03233       0.01154       0.01078
    24  H(1)               0.00003       0.14700       0.05245       0.04903
    25  O(17)              0.00321      -1.94686      -0.69469      -0.64940
    26  Cu(63)            -0.20492    -243.05907     -86.72952     -81.07578
    27  Cl(35)             0.03933      17.24567       6.15368       5.75254
    28  O(17)              0.06809     -41.27475     -14.72786     -13.76777
    29  H(1)              -0.00054      -2.40526      -0.85826      -0.80231
    30  O(17)              0.06901     -41.83314     -14.92710     -13.95403
    31  H(1)              -0.00048      -2.16783      -0.77353      -0.72311
    32  H(1)              -0.00134      -5.96866      -2.12977      -1.99093
    33  H(1)              -0.00122      -5.43857      -1.94062      -1.81411
    34  H(1)              -0.00021      -0.95805      -0.34185      -0.31957
    35  H(1)              -0.00029      -1.28265      -0.45768      -0.42785
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000992     -0.000268     -0.000724
     2   Atom        0.002211     -0.000986     -0.001224
     3   Atom        0.000713     -0.000132     -0.000581
     4   Atom        0.000695     -0.000231     -0.000464
     5   Atom        0.000801     -0.000010     -0.000791
     6   Atom        0.005398     -0.002382     -0.003015
     7   Atom        0.013280     -0.005285     -0.007994
     8   Atom        0.002705     -0.001933     -0.000772
     9   Atom        0.001318     -0.000994     -0.000324
    10   Atom        0.001967     -0.001028     -0.000939
    11   Atom        0.001629     -0.000824     -0.000806
    12   Atom        0.002106     -0.001111     -0.000995
    13   Atom        0.002084     -0.001241     -0.000843
    14   Atom        0.001132     -0.000599     -0.000532
    15   Atom        0.000929      0.002011     -0.002939
    16   Atom        0.003541      0.002581     -0.006122
    17   Atom        0.000309      0.000528     -0.000838
    18   Atom        0.000551      0.000538     -0.001089
    19   Atom       -0.000953      0.002737     -0.001784
    20   Atom        0.008593     -0.002085     -0.006508
    21   Atom       -0.066141      0.132659     -0.066518
    22   Atom       -0.000715      0.002389     -0.001674
    23   Atom        0.002879     -0.000932     -0.001948
    24   Atom        0.001890     -0.000629     -0.001262
    25   Atom        0.027660     -0.013824     -0.013836
    26   Atom       -3.588039      2.697441      0.890599
    27   Atom       -0.186908      0.368244     -0.181336
    28   Atom       -0.087776     -0.062123      0.149899
    29   Atom       -0.012040     -0.004184      0.016224
    30   Atom       -0.083407     -0.083129      0.166536
    31   Atom       -0.011686      0.001699      0.009987
    32   Atom       -0.012881      0.005540      0.007342
    33   Atom       -0.006142      0.017597     -0.011455
    34   Atom        0.001560     -0.010614      0.009054
    35   Atom       -0.000586     -0.007408      0.007994
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000885      0.000064     -0.000032
     2   Atom       -0.000893      0.000160     -0.000039
     3   Atom       -0.000839      0.000312     -0.000190
     4   Atom       -0.000515     -0.000014      0.000007
     5   Atom       -0.001127     -0.000175      0.000123
     6   Atom       -0.002799      0.001422     -0.000555
     7   Atom       -0.007194     -0.002062      0.000908
     8   Atom       -0.002268      0.003060     -0.001542
     9   Atom       -0.001121      0.001761     -0.000719
    10   Atom       -0.000393     -0.000657      0.000093
    11   Atom       -0.000336      0.000431     -0.000055
    12   Atom        0.000231     -0.000687     -0.000039
    13   Atom       -0.000758     -0.001409      0.000308
    14   Atom       -0.000265     -0.000445      0.000068
    15   Atom        0.004667      0.001520      0.001525
    16   Atom        0.008342     -0.001127     -0.000808
    17   Atom        0.002230      0.001311      0.001215
    18   Atom        0.001780     -0.000172     -0.000011
    19   Atom        0.001623      0.000130      0.000514
    20   Atom        0.003189     -0.000774     -0.000925
    21   Atom        0.063715      0.017689      0.059501
    22   Atom        0.004975     -0.002980     -0.003319
    23   Atom        0.001392     -0.000619     -0.000547
    24   Atom        0.001388     -0.000430     -0.000135
    25   Atom        0.001783     -0.002216     -0.000211
    26   Atom        1.638893      0.009085      0.430188
    27   Atom        0.083686      0.015808      0.107165
    28   Atom        0.004274     -0.008250     -0.076523
    29   Atom       -0.001715     -0.002268      0.006418
    30   Atom        0.002181     -0.016562     -0.007025
    31   Atom       -0.001492     -0.000397     -0.011432
    32   Atom        0.005844      0.003601      0.011934
    33   Atom       -0.006252      0.003550     -0.000755
    34   Atom       -0.002681     -0.011403      0.000690
    35   Atom       -0.006256      0.008855     -0.007880
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0007    -0.098    -0.035    -0.033 -0.1834 -0.2885  0.9397
     1 C(13)  Bbb    -0.0007    -0.097    -0.035    -0.032  0.4209  0.8409  0.3403
              Bcc     0.0015     0.195     0.069     0.065  0.8884 -0.4580  0.0328
 
              Baa    -0.0012    -0.165    -0.059    -0.055 -0.0868 -0.1587  0.9835
     2 C(13)  Bbb    -0.0012    -0.164    -0.058    -0.055  0.2406  0.9547  0.1752
              Bcc     0.0025     0.329     0.117     0.110  0.9667 -0.2518  0.0447
 
              Baa    -0.0007    -0.349    -0.124    -0.116 -0.3793 -0.2905  0.8785
     3 H(1)   Bbb    -0.0006    -0.345    -0.123    -0.115  0.3969  0.8066  0.4381
              Bcc     0.0013     0.694     0.248     0.231  0.8358 -0.5148  0.1906
 
              Baa    -0.0005    -0.248    -0.088    -0.083 -0.0677 -0.1795  0.9814
     4 H(1)   Bbb    -0.0005    -0.246    -0.088    -0.082  0.4016  0.8956  0.1915
              Bcc     0.0009     0.493     0.176     0.165  0.9133 -0.4071 -0.0114
 
              Baa    -0.0008    -0.432    -0.154    -0.144  0.0666 -0.0595  0.9960
     5 H(1)   Bbb    -0.0008    -0.428    -0.153    -0.143  0.5759  0.8174  0.0103
              Bcc     0.0016     0.860     0.307     0.287  0.8148 -0.5729 -0.0887
 
              Baa    -0.0034    -0.451    -0.161    -0.151  0.1352  0.7514  0.6459
     6 C(13)  Bbb    -0.0032    -0.427    -0.152    -0.142 -0.3149 -0.5855  0.7470
              Bcc     0.0065     0.878     0.313     0.293  0.9395 -0.3044  0.1574
 
              Baa    -0.0083     0.599     0.214     0.200 -0.0275 -0.3505  0.9362
     7 O(17)  Bbb    -0.0077     0.556     0.198     0.185  0.3351  0.8791  0.3390
              Bcc     0.0160    -1.154    -0.412    -0.385  0.9418 -0.3230 -0.0933
 
              Baa    -0.0030     0.218     0.078     0.073  0.0914  0.8741  0.4771
     8 O(17)  Bbb    -0.0025     0.180     0.064     0.060 -0.5837 -0.3411  0.7368
              Bcc     0.0055    -0.398    -0.142    -0.133  0.8068 -0.3458  0.4791
 
              Baa    -0.0015    -0.775    -0.277    -0.259 -0.0652  0.7923  0.6066
     9 H(1)   Bbb    -0.0014    -0.770    -0.275    -0.257 -0.5995 -0.5171  0.6109
              Bcc     0.0029     1.545     0.551     0.515  0.7977 -0.3239  0.5087
 
              Baa    -0.0011    -0.042    -0.015    -0.014  0.0734 -0.6676  0.7409
    10 N(14)  Bbb    -0.0011    -0.041    -0.015    -0.014  0.2329  0.7338  0.6382
              Bcc     0.0022     0.083     0.030     0.028  0.9697 -0.1258 -0.2093
 
              Baa    -0.0009    -0.470    -0.168    -0.157 -0.1939 -0.2235  0.9552
    11 H(1)   Bbb    -0.0009    -0.463    -0.165    -0.155  0.0880  0.9658  0.2438
              Bcc     0.0017     0.933     0.333     0.311  0.9771 -0.1314  0.1676
 
              Baa    -0.0011    -0.611    -0.218    -0.204  0.2144 -0.4675  0.8576
    12 H(1)   Bbb    -0.0011    -0.599    -0.214    -0.200  0.0372  0.8813  0.4711
              Bcc     0.0023     1.210     0.432     0.404  0.9760  0.0691 -0.2064
 
              Baa    -0.0014    -0.753    -0.269    -0.251  0.3020 -0.2931  0.9071
    13 H(1)   Bbb    -0.0014    -0.750    -0.267    -0.250  0.2867  0.9354  0.2068
              Bcc     0.0028     1.503     0.536     0.501  0.9092 -0.1976 -0.3665
 
              Baa    -0.0006    -0.344    -0.123    -0.115  0.1841 -0.3244  0.9278
    14 H(1)   Bbb    -0.0006    -0.341    -0.122    -0.114  0.2116  0.9349  0.2849
              Bcc     0.0013     0.685     0.244     0.228  0.9599 -0.1439 -0.2408
 
              Baa    -0.0035    -0.467    -0.167    -0.156 -0.4509  0.1385  0.8818
    15 C(13)  Bbb    -0.0032    -0.426    -0.152    -0.142 -0.6106  0.6727 -0.4179
              Bcc     0.0066     0.892     0.318     0.298  0.6510  0.7268  0.2188
 
              Baa    -0.0063    -0.841    -0.300    -0.280  0.1847 -0.0848  0.9791
    16 C(13)  Bbb    -0.0053    -0.706    -0.252    -0.235 -0.6629  0.7247  0.1879
              Bcc     0.0115     1.546     0.552     0.516  0.7255  0.6838 -0.0777
 
              Baa    -0.0019    -0.989    -0.353    -0.330  0.7670 -0.5462 -0.3367
    17 H(1)   Bbb    -0.0015    -0.826    -0.295    -0.276  0.0109 -0.5136  0.8580
              Bcc     0.0034     1.815     0.648     0.606  0.6416  0.6617  0.3880
 
              Baa    -0.0013    -0.693    -0.247    -0.231  0.6296 -0.6073  0.4846
    18 H(1)   Bbb    -0.0010    -0.550    -0.196    -0.184 -0.3184  0.3673  0.8739
              Bcc     0.0023     1.243     0.444     0.415  0.7087  0.7045 -0.0379
 
              Baa    -0.0018    -0.987    -0.352    -0.329  0.1566 -0.1645  0.9739
    19 H(1)   Bbb    -0.0016    -0.829    -0.296    -0.276  0.9236 -0.3250 -0.2034
              Bcc     0.0034     1.816     0.648     0.606  0.3500  0.9313  0.1010
 
              Baa    -0.0067    -0.898    -0.321    -0.300  0.0101  0.1900  0.9817
    20 C(13)  Bbb    -0.0028    -0.381    -0.136    -0.127 -0.2756  0.9443 -0.1800
              Bcc     0.0095     1.279     0.457     0.427  0.9612  0.2688 -0.0619
 
              Baa    -0.0848    -3.272    -1.168    -1.091  0.9610 -0.2482 -0.1218
    21 N(14)  Bbb    -0.0829    -3.199    -1.141    -1.067  0.0494 -0.2793  0.9589
              Bcc     0.1678     6.471     2.309     2.158  0.2720  0.9276  0.2561
 
              Baa    -0.0046    -2.432    -0.868    -0.811  0.8276 -0.4091  0.3843
    22 H(1)   Bbb    -0.0035    -1.875    -0.669    -0.626 -0.1086  0.5551  0.8247
              Bcc     0.0081     4.307     1.537     1.437  0.5507  0.7243 -0.4149
 
              Baa    -0.0022     0.158     0.056     0.053  0.0030  0.3969  0.9179
    23 O(17)  Bbb    -0.0013     0.091     0.032     0.030 -0.3457  0.8617 -0.3714
              Bcc     0.0034    -0.249    -0.089    -0.083  0.9383  0.3162 -0.1398
 
              Baa    -0.0013    -0.715    -0.255    -0.238  0.2806 -0.3798  0.8815
    24 H(1)   Bbb    -0.0012    -0.650    -0.232    -0.217 -0.3091  0.8337  0.4576
              Bcc     0.0026     1.365     0.487     0.455  0.9087  0.4008 -0.1165
 
              Baa    -0.0140     1.016     0.363     0.339  0.0151  0.6213  0.7834
    25 O(17)  Bbb    -0.0138     0.999     0.357     0.333 -0.0667  0.7824 -0.6192
              Bcc     0.0279    -2.016    -0.719    -0.672  0.9977  0.0430 -0.0532
 
              Baa    -3.9915  -565.124  -201.650  -188.505  0.9708 -0.2391  0.0193
    26 Cu(63) Bbb     0.8152   115.416    41.183    38.499 -0.0616 -0.1711  0.9833
              Bcc     3.1763   449.708   160.467   150.006  0.2318  0.9558  0.1808
 
              Baa    -0.2015   -10.546    -3.763    -3.518 -0.0288 -0.1807  0.9831
    27 Cl(35) Bbb    -0.1992   -10.428    -3.721    -3.478  0.9892 -0.1463  0.0021
              Bcc     0.4007    20.974     7.484     6.996  0.1434  0.9726  0.1830
 
              Baa    -0.0891     6.449     2.301     2.151  0.8288 -0.5406 -0.1444
    28 O(17)  Bbb    -0.0858     6.210     2.216     2.072  0.5584  0.7831  0.2738
              Bcc     0.1750   -12.659    -4.517    -4.223 -0.0349 -0.3076  0.9509
 
              Baa    -0.0124    -6.634    -2.367    -2.213  0.9839  0.1744  0.0388
    29 H(1)   Bbb    -0.0059    -3.134    -1.118    -1.045 -0.1559  0.9442 -0.2902
              Bcc     0.0183     9.768     3.485     3.258 -0.0873  0.2795  0.9562
 
              Baa    -0.0857     6.203     2.213     2.069  0.8124 -0.5819  0.0371
    30 O(17)  Bbb    -0.0821     5.941     2.120     1.982  0.5794  0.8127  0.0616
              Bcc     0.1678   -12.144    -4.333    -4.051 -0.0660 -0.0285  0.9974
 
              Baa    -0.0121    -6.435    -2.296    -2.147  0.9695  0.2101  0.1264
    31 H(1)   Bbb    -0.0060    -3.175    -1.133    -1.059 -0.2445  0.7908  0.5611
              Bcc     0.0180     9.610     3.429     3.206  0.0179 -0.5749  0.8180
 
              Baa    -0.0146    -7.779    -2.776    -2.595  0.9616 -0.2742 -0.0087
    32 H(1)   Bbb    -0.0052    -2.761    -0.985    -0.921 -0.1884 -0.6831  0.7056
              Bcc     0.0198    10.540     3.761     3.516  0.1994  0.6769  0.7086
 
              Baa    -0.0134    -7.149    -2.551    -2.385 -0.4915 -0.0780  0.8674
    33 H(1)   Bbb    -0.0058    -3.109    -1.109    -1.037  0.8354  0.2389  0.4949
              Bcc     0.0192    10.258     3.660     3.422 -0.2459  0.9679 -0.0523
 
              Baa    -0.0114    -6.099    -2.176    -2.034  0.3231  0.9347  0.1483
    34 H(1)   Bbb    -0.0060    -3.223    -1.150    -1.075  0.7406 -0.3473  0.5753
              Bcc     0.0175     9.322     3.326     3.110 -0.5892  0.0760  0.8044
 
              Baa    -0.0116    -6.195    -2.211    -2.066  0.3505  0.9130  0.2087
    35 H(1)   Bbb    -0.0059    -3.173    -1.132    -1.058  0.7871 -0.1664 -0.5940
              Bcc     0.0176     9.368     3.343     3.125  0.5076 -0.3724  0.7769
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Feb 12 20:37:31 2021, MaxMem=   805306368 cpu:         8.3
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 8.78813644D+00-5.62334298D+00-1.45785049D+00
 Polarizability= 1.71514307D+02 5.59675745D+00 1.78396763D+02
                -4.76296833D-01-2.15430299D+00 1.54678745D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -0.0027    0.0038    0.0055    2.0934    3.3673   14.2617
 Low frequencies ---   33.7602   39.3918   58.6231
 Diagonal vibrational polarizability:
      456.9955084     446.0319516     311.2327845
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     31.7407                38.8112                58.3340
 Red. masses --      5.9854                 6.0965                 5.9470
 Frc consts  --      0.0036                 0.0054                 0.0119
 IR Inten    --      2.9189                19.5638                 4.4324
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.03   0.11     0.13   0.20   0.08     0.24   0.03   0.07
     2   6     0.01  -0.03   0.09     0.01   0.17   0.03     0.14   0.00   0.00
     3   1    -0.03  -0.03   0.10     0.14   0.22   0.08     0.23   0.05   0.08
     4   1     0.03  -0.02   0.16     0.14   0.28   0.11     0.26   0.09   0.12
     5   1     0.06  -0.03   0.08     0.19   0.13   0.07     0.31  -0.04   0.06
     6   6    -0.01  -0.04   0.02    -0.02   0.05  -0.01     0.12  -0.08  -0.06
     7   8     0.03  -0.02  -0.01    -0.03  -0.08  -0.05     0.11  -0.16  -0.08
     8   8    -0.07  -0.06   0.00    -0.02   0.09   0.00     0.10  -0.04  -0.05
     9   1    -0.10  -0.05   0.04    -0.01   0.21   0.02     0.10   0.05  -0.02
    10   7     0.07  -0.03   0.10    -0.01   0.16   0.02     0.16  -0.03  -0.01
    11   1    -0.03  -0.03   0.12    -0.06   0.23   0.03     0.08   0.06   0.00
    12   1     0.08  -0.03   0.10    -0.07   0.16   0.01     0.11  -0.03  -0.04
    13   1     0.09  -0.02   0.07     0.02   0.11   0.02     0.19  -0.07  -0.03
    14   1     0.08  -0.04   0.14     0.01   0.21   0.04     0.18   0.00   0.02
    15   6    -0.01   0.01   0.00    -0.18   0.05   0.00    -0.09   0.05  -0.07
    16   6     0.06  -0.01  -0.03    -0.10   0.02  -0.01    -0.09   0.02  -0.01
    17   1    -0.17   0.04   0.05    -0.20   0.07   0.01    -0.04   0.09  -0.07
    18   1     0.08  -0.05   0.12    -0.18   0.10   0.03    -0.11   0.05  -0.11
    19   1     0.03   0.03  -0.14    -0.22   0.02  -0.03    -0.10   0.04  -0.07
    20   6     0.02  -0.03   0.14    -0.03   0.06   0.03    -0.08   0.03   0.01
    21   7    -0.03   0.06  -0.18    -0.09  -0.04  -0.04    -0.07   0.02   0.04
    22   1     0.20  -0.05  -0.06    -0.08   0.00  -0.02    -0.13  -0.02  -0.01
    23   8     0.07  -0.08   0.34    -0.03   0.13   0.06    -0.09   0.04  -0.06
    24   1     0.11  -0.09   0.32    -0.08   0.14   0.06    -0.11   0.04  -0.11
    25   8    -0.03  -0.01   0.11     0.02   0.04   0.03    -0.05   0.03   0.08
    26  29    -0.02   0.04  -0.10     0.01  -0.08  -0.03    -0.09   0.02   0.03
    27  17    -0.03   0.02  -0.02     0.17  -0.12   0.02    -0.13   0.03  -0.02
    28   8    -0.04  -0.06  -0.13    -0.06  -0.13  -0.03     0.13   0.01   0.00
    29   1    -0.08  -0.10  -0.09    -0.10  -0.15  -0.01     0.15  -0.01   0.03
    30   8     0.07   0.12  -0.06    -0.02  -0.06  -0.03     0.10  -0.06   0.06
    31   1     0.25   0.18   0.00     0.00  -0.05  -0.01     0.25  -0.05   0.00
    32   1    -0.15   0.11  -0.18    -0.12  -0.04  -0.04    -0.03   0.00   0.04
    33   1     0.03   0.06  -0.30    -0.11  -0.07  -0.06    -0.07   0.03   0.08
    34   1     0.04  -0.02  -0.06    -0.03  -0.07  -0.04     0.11  -0.18   0.17
    35   1    -0.04  -0.05  -0.13    -0.06  -0.11  -0.01     0.17   0.04  -0.08
                      4                      5                      6
                      A                      A                      A
 Frequencies --     60.8621                70.5391                77.4356
 Red. masses --      4.4886                 4.6286                 7.9106
 Frc consts  --      0.0098                 0.0136                 0.0279
 IR Inten    --      6.4905                 5.1746                 6.8726
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.00  -0.03    -0.01  -0.03   0.16    -0.12  -0.05  -0.04
     2   6     0.02   0.00  -0.01     0.01  -0.02  -0.05     0.03  -0.01  -0.04
     3   1     0.02  -0.02  -0.04     0.00   0.13   0.23    -0.08  -0.02  -0.02
     4   1     0.05   0.02   0.00    -0.02  -0.09   0.15    -0.15  -0.16  -0.12
     5   1     0.06   0.01  -0.06    -0.04  -0.13   0.26    -0.23  -0.01   0.02
     6   6     0.01  -0.02  -0.03     0.01   0.05  -0.05     0.06   0.12   0.05
     7   8     0.03   0.02  -0.04    -0.01  -0.09  -0.08     0.03   0.15   0.09
     8   8    -0.01  -0.07  -0.05     0.04   0.28   0.01     0.13   0.21   0.09
     9   1    -0.03  -0.08  -0.04     0.06   0.37   0.01     0.15   0.14   0.03
    10   7     0.05   0.03   0.01    -0.01  -0.20  -0.14     0.00  -0.06  -0.06
    11   1     0.00  -0.01   0.02     0.02   0.07  -0.13     0.12  -0.06  -0.09
    12   1     0.04   0.03   0.03     0.06  -0.19  -0.25     0.03  -0.06  -0.09
    13   1     0.08   0.03  -0.02    -0.07  -0.22  -0.06    -0.03  -0.06  -0.03
    14   1     0.07   0.05   0.04    -0.05  -0.30  -0.16    -0.02  -0.10  -0.09
    15   6     0.00  -0.08   0.33     0.05  -0.04   0.01    -0.13   0.10  -0.12
    16   6     0.01   0.06   0.09     0.02  -0.01  -0.02    -0.04   0.01  -0.05
    17   1    -0.06  -0.26   0.30     0.03  -0.06   0.00    -0.12   0.18  -0.11
    18   1     0.03  -0.01   0.43     0.07  -0.06   0.02    -0.15   0.14  -0.13
    19   1     0.02  -0.06   0.43     0.08  -0.02   0.01    -0.19   0.05  -0.18
    20   6    -0.01   0.04  -0.07    -0.01  -0.03  -0.02     0.04   0.07   0.00
    21   7    -0.03   0.01  -0.03     0.01   0.02  -0.04     0.00  -0.06  -0.02
    22   1     0.07   0.24   0.12     0.05   0.02  -0.02    -0.06  -0.06  -0.06
    23   8    -0.01   0.06  -0.05    -0.01  -0.07  -0.06     0.06   0.16   0.16
    24   1     0.01   0.07   0.09     0.01  -0.07  -0.08     0.01   0.18   0.20
    25   8    -0.02   0.02  -0.22    -0.03  -0.01   0.01     0.09   0.03  -0.09
    26  29     0.01  -0.01  -0.03    -0.02   0.02   0.00     0.05  -0.08  -0.01
    27  17    -0.07  -0.02   0.11     0.05  -0.01   0.10    -0.23  -0.04   0.04
    28   8    -0.04  -0.07  -0.04    -0.05  -0.06  -0.01     0.00  -0.11   0.01
    29   1     0.00  -0.07  -0.03    -0.13  -0.09   0.01    -0.05  -0.12   0.00
    30   8     0.08   0.06   0.01    -0.02   0.12   0.03     0.15  -0.10  -0.02
    31   1     0.14   0.08   0.03     0.13   0.17   0.11     0.01  -0.14  -0.08
    32   1    -0.11  -0.01  -0.03    -0.01   0.03  -0.04     0.02  -0.06  -0.02
    33   1    -0.02  -0.01  -0.08     0.03   0.04  -0.05    -0.04  -0.08   0.01
    34   1     0.07   0.02   0.02    -0.06   0.00  -0.01     0.20   0.02   0.04
    35   1    -0.06  -0.12  -0.05    -0.01   0.03  -0.01     0.01  -0.07   0.03
                      7                      8                      9
                      A                      A                      A
 Frequencies --     83.2135                92.0585                96.6710
 Red. masses --      4.8054                 4.9847                 3.8836
 Frc consts  --      0.0196                 0.0249                 0.0214
 IR Inten    --      4.4796                 1.9049                 0.6202
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.10   0.07   0.02     0.11   0.09   0.10    -0.05   0.00  -0.14
     2   6    -0.03   0.03  -0.01    -0.07   0.04  -0.04    -0.03   0.01  -0.05
     3   1     0.25   0.11   0.05     0.15   0.16   0.14     0.02  -0.04  -0.15
     4   1     0.08   0.14  -0.09     0.13   0.19   0.14    -0.07   0.00  -0.23
     5   1     0.08  -0.03   0.11     0.20  -0.06   0.14    -0.11   0.04  -0.12
     6   6     0.00  -0.07   0.12    -0.09  -0.08  -0.07    -0.01   0.00   0.03
     7   8    -0.09  -0.14   0.18    -0.09  -0.14  -0.09    -0.05  -0.05   0.05
     8   8     0.11  -0.09   0.15    -0.10  -0.09  -0.07     0.05   0.04   0.05
     9   1     0.17  -0.02   0.10    -0.10  -0.02  -0.05     0.08   0.06   0.02
    10   7    -0.23  -0.01  -0.07    -0.12  -0.04  -0.08    -0.08   0.05  -0.03
    11   1     0.00   0.12  -0.10    -0.15   0.17  -0.07     0.01  -0.03  -0.05
    12   1    -0.33  -0.02  -0.11    -0.28  -0.05  -0.16    -0.22   0.05  -0.03
    13   1    -0.28  -0.11   0.03    -0.04  -0.20  -0.10    -0.01  -0.04  -0.06
    14   1    -0.25   0.06  -0.16    -0.06   0.07  -0.02    -0.03   0.18   0.00
    15   6     0.00   0.00   0.05     0.04   0.04  -0.11     0.03  -0.03   0.01
    16   6     0.01   0.02  -0.01     0.04   0.00  -0.02     0.00  -0.01   0.01
    17   1    -0.02  -0.04   0.04     0.08   0.11  -0.10     0.01  -0.03   0.01
    18   1     0.01   0.01   0.08     0.01   0.03  -0.16     0.04  -0.05   0.02
    19   1     0.00   0.00   0.06     0.03   0.03  -0.13     0.05  -0.01   0.01
    20   6     0.02   0.03  -0.02     0.05   0.00  -0.02    -0.03  -0.03   0.01
    21   7     0.00   0.01  -0.05     0.06  -0.01   0.05    -0.02   0.03   0.00
    22   1     0.05   0.06  -0.01    -0.02  -0.06  -0.02     0.01   0.00   0.00
    23   8     0.01   0.03  -0.07     0.08   0.02   0.15    -0.03  -0.06   0.00
    24   1     0.00   0.03  -0.09     0.09   0.03   0.24    -0.01  -0.06  -0.01
    25   8     0.03   0.03   0.03     0.03  -0.01  -0.18    -0.05  -0.02   0.02
    26  29     0.03   0.00  -0.03     0.05   0.01   0.03    -0.04   0.03   0.00
    27  17    -0.06   0.02  -0.03    -0.05   0.03   0.05     0.07   0.00  -0.02
    28   8     0.13  -0.07  -0.04    -0.09   0.13   0.05    -0.10   0.00   0.02
    29   1     0.06  -0.13   0.01     0.03   0.21  -0.03    -0.13  -0.02   0.04
    30   8    -0.05   0.12  -0.03     0.08  -0.05   0.03     0.32  -0.06   0.04
    31   1     0.18   0.21   0.12    -0.07  -0.10  -0.06     0.57  -0.03  -0.02
    32   1    -0.03   0.00  -0.05     0.12   0.00   0.05    -0.02   0.02   0.00
    33   1     0.01   0.02  -0.07     0.04  -0.02   0.08     0.00   0.05  -0.01
    34   1    -0.15  -0.09  -0.18     0.12   0.06   0.07     0.34  -0.24   0.24
    35   1     0.16  -0.03  -0.05    -0.15   0.01   0.10    -0.11   0.00   0.05
                     10                     11                     12
                      A                      A                      A
 Frequencies --    107.8956               116.3488               125.4103
 Red. masses --      7.4183                 3.4638                 3.0176
 Frc consts  --      0.0509                 0.0276                 0.0280
 IR Inten    --      5.5708                32.2805                50.1964
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.04   0.10     0.08   0.03   0.11    -0.04  -0.02  -0.05
     2   6    -0.10   0.03  -0.01     0.01   0.02  -0.03    -0.02  -0.01   0.02
     3   1    -0.11   0.09   0.11     0.14   0.13   0.16    -0.05  -0.06  -0.07
     4   1    -0.03   0.07   0.18     0.08   0.05   0.09    -0.05  -0.02  -0.05
     5   1     0.02  -0.02   0.09     0.09  -0.08   0.19    -0.06   0.03  -0.07
     6   6    -0.12   0.02  -0.09     0.03   0.04   0.02    -0.02  -0.03   0.01
     7   8    -0.07   0.06  -0.12     0.03   0.23   0.08    -0.04  -0.16  -0.01
     8   8    -0.18  -0.03  -0.12     0.04  -0.12  -0.01    -0.01   0.06   0.04
     9   1    -0.22  -0.05  -0.09     0.03  -0.26  -0.05     0.01   0.16   0.05
    10   7    -0.03  -0.02  -0.03    -0.05  -0.10  -0.10     0.00   0.05   0.05
    11   1    -0.16   0.09   0.00     0.02   0.11  -0.11    -0.02  -0.05   0.05
    12   1    -0.13  -0.03  -0.09    -0.18  -0.10  -0.20     0.02   0.04   0.09
    13   1     0.08  -0.13  -0.10     0.00  -0.25  -0.09    -0.01   0.08   0.04
    14   1     0.04   0.04   0.09    -0.01  -0.03  -0.06    -0.01   0.04   0.04
    15   6     0.01   0.00   0.09     0.02   0.00   0.00     0.06   0.01   0.02
    16   6     0.05   0.01   0.04     0.00   0.02  -0.01     0.05   0.03   0.00
    17   1     0.00  -0.04   0.09    -0.01  -0.01   0.01     0.06   0.00   0.02
    18   1     0.02   0.03   0.12     0.03  -0.02   0.02     0.07   0.01   0.02
    19   1     0.00  -0.02   0.11     0.04   0.02  -0.01     0.07   0.02   0.03
    20   6     0.08   0.04   0.08    -0.02   0.00   0.00     0.04   0.02   0.00
    21   7     0.04  -0.02  -0.02    -0.02   0.05  -0.03     0.04   0.04  -0.01
    22   1     0.09   0.04   0.04     0.02   0.02  -0.01     0.06   0.04   0.01
    23   8     0.03   0.06  -0.21    -0.02  -0.03  -0.01     0.04   0.01  -0.01
    24   1    -0.03   0.05  -0.40     0.00  -0.03  -0.01     0.04   0.01  -0.02
    25   8     0.17   0.05   0.37    -0.04   0.01   0.01     0.04   0.03   0.02
    26  29     0.06  -0.03   0.00    -0.04   0.03  -0.01    -0.03   0.05  -0.03
    27  17    -0.11   0.01  -0.01     0.05  -0.01   0.03    -0.01   0.00   0.08
    28   8    -0.01  -0.09   0.02    -0.02  -0.07   0.00     0.08  -0.05  -0.02
    29   1    -0.13  -0.14   0.05     0.00  -0.11   0.05     0.02  -0.08   0.01
    30   8     0.15  -0.03  -0.02     0.03  -0.12  -0.05    -0.01  -0.17  -0.09
    31   1     0.24  -0.02  -0.03    -0.39  -0.28  -0.28    -0.57  -0.38  -0.42
    32   1    -0.01  -0.02  -0.02    -0.03   0.09  -0.03     0.04   0.05  -0.01
    33   1     0.03  -0.03  -0.04     0.00   0.04  -0.07     0.05   0.06   0.00
    34   1     0.15  -0.10   0.03     0.18   0.24   0.10     0.14   0.26   0.02
    35   1     0.01  -0.01   0.05    -0.03  -0.11  -0.03     0.13   0.03  -0.07
                     13                     14                     15
                      A                      A                      A
 Frequencies --    138.9315               143.4388               152.9883
 Red. masses --      4.8377                 5.2243                 5.1640
 Frc consts  --      0.0550                 0.0633                 0.0712
 IR Inten    --     37.1087                23.3867                18.2107
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06   0.02   0.04     0.11  -0.02  -0.07     0.00   0.00   0.01
     2   6    -0.04   0.02   0.01     0.07  -0.03  -0.02     0.00   0.00   0.00
     3   1    -0.07   0.04   0.05     0.17  -0.04  -0.07     0.01   0.01   0.02
     4   1    -0.07   0.00   0.04     0.09   0.01  -0.12     0.00   0.00   0.00
     5   1    -0.07   0.01   0.06     0.08  -0.02  -0.05     0.00   0.00   0.02
     6   6    -0.04   0.04   0.00     0.08  -0.04   0.04     0.00   0.01   0.01
     7   8    -0.03   0.06   0.01     0.06  -0.04   0.05     0.01   0.07   0.02
     8   8    -0.04   0.02   0.00     0.10  -0.01   0.05     0.00  -0.05   0.00
     9   1    -0.05   0.00   0.00     0.12  -0.03   0.02    -0.01  -0.09  -0.01
    10   7    -0.03   0.00   0.00     0.00  -0.01  -0.02    -0.01  -0.01  -0.01
    11   1    -0.04   0.03   0.00     0.10  -0.03  -0.03     0.01   0.01  -0.01
    12   1    -0.08   0.00  -0.03     0.03  -0.01   0.01    -0.03  -0.01  -0.02
    13   1     0.02  -0.05  -0.02    -0.05   0.02   0.03    -0.02  -0.02   0.00
    14   1     0.00   0.03   0.04    -0.03  -0.02  -0.09    -0.02  -0.01  -0.02
    15   6    -0.08  -0.04   0.00    -0.02   0.01   0.02     0.01   0.00  -0.02
    16   6    -0.07  -0.04  -0.01    -0.01   0.00   0.01     0.05  -0.05   0.03
    17   1    -0.12  -0.03   0.01    -0.05   0.01   0.02     0.13   0.01  -0.04
    18   1    -0.06  -0.05   0.02    -0.01   0.00   0.04    -0.07   0.08  -0.11
    19   1    -0.07  -0.03  -0.04    -0.02   0.01  -0.01    -0.06  -0.06   0.05
    20   6    -0.08  -0.04   0.01    -0.01   0.01   0.04     0.12   0.00   0.01
    21   7    -0.07  -0.03  -0.03    -0.01  -0.01  -0.02     0.09  -0.11   0.09
    22   1    -0.05  -0.04  -0.01     0.01   0.00   0.00    -0.02  -0.07   0.03
    23   8    -0.08  -0.06  -0.01    -0.03  -0.02  -0.06     0.12   0.11  -0.01
    24   1    -0.07  -0.07  -0.02    -0.03  -0.03  -0.15     0.03   0.14   0.00
    25   8    -0.08  -0.04   0.03     0.00   0.02   0.16     0.19  -0.02   0.00
    26  29     0.05  -0.03  -0.06     0.05  -0.02  -0.07    -0.16   0.00  -0.07
    27  17     0.02  -0.03   0.12    -0.04  -0.02   0.08     0.03  -0.06   0.07
    28   8     0.27   0.23  -0.05    -0.31   0.22  -0.01     0.01   0.09   0.03
    29   1     0.52   0.44  -0.26    -0.06   0.43  -0.22     0.11   0.19  -0.07
    30   8     0.10   0.00   0.00    -0.06  -0.02  -0.04    -0.02   0.06  -0.06
    31   1     0.05  -0.02  -0.05    -0.25  -0.08  -0.10     0.49   0.20   0.07
    32   1    -0.09  -0.02  -0.03    -0.03  -0.01  -0.02     0.19  -0.29   0.10
    33   1    -0.08  -0.04  -0.05    -0.01  -0.01  -0.03     0.09  -0.02   0.27
    34   1     0.12   0.04   0.03    -0.05   0.09  -0.12    -0.14  -0.37  -0.06
    35   1     0.27   0.19  -0.12    -0.48  -0.02   0.17     0.04   0.13  -0.02
                     16                     17                     18
                      A                      A                      A
 Frequencies --    185.0381               204.3310               207.3165
 Red. masses --      1.7970                 3.1669                 2.2620
 Frc consts  --      0.0363                 0.0779                 0.0573
 IR Inten    --     56.2842                 6.8768                10.5911
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00     0.02  -0.01  -0.02    -0.01   0.01   0.02
     2   6     0.00   0.00   0.00     0.00  -0.02   0.00     0.00   0.02  -0.01
     3   1    -0.02   0.00   0.00     0.13   0.00   0.00    -0.17  -0.01  -0.01
     4   1    -0.01   0.00   0.01    -0.01   0.01  -0.13     0.03   0.00   0.18
     5   1    -0.01   0.01   0.00    -0.04  -0.04   0.05     0.09   0.04  -0.08
     6   6     0.00   0.01   0.00     0.00  -0.01   0.00     0.00   0.00  -0.01
     7   8     0.01   0.02   0.00     0.01   0.00   0.00    -0.01  -0.01   0.00
     8   8    -0.01  -0.01  -0.01    -0.01   0.02   0.01     0.01  -0.03  -0.01
     9   1    -0.02  -0.02   0.00    -0.02   0.01   0.02     0.01  -0.02  -0.01
    10   7     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.01  -0.01
    11   1     0.00   0.00   0.00     0.00  -0.02   0.00    -0.01   0.02   0.00
    12   1     0.02   0.00   0.00    -0.28  -0.02  -0.03     0.33   0.02   0.04
    13   1    -0.02   0.02   0.01     0.18  -0.21  -0.09    -0.21   0.26   0.10
    14   1    -0.02  -0.02  -0.01     0.12   0.22   0.15    -0.15  -0.26  -0.18
    15   6     0.04   0.03  -0.03    -0.10  -0.03  -0.02     0.07   0.04  -0.03
    16   6    -0.01   0.02   0.02    -0.06  -0.09   0.05    -0.03   0.03   0.07
    17   1     0.09   0.05  -0.04     0.03  -0.01  -0.04     0.28   0.05  -0.08
    18   1     0.02   0.01  -0.09    -0.18   0.05  -0.11    -0.03   0.05  -0.21
    19   1     0.05   0.04  -0.01    -0.18  -0.10   0.05     0.06   0.03   0.10
    20   6    -0.03   0.01   0.01    -0.01  -0.05   0.02    -0.05   0.01   0.03
    21   7     0.01   0.02   0.05     0.00  -0.13   0.14     0.02   0.02   0.16
    22   1    -0.04   0.01   0.02    -0.14  -0.12   0.05    -0.10   0.00   0.08
    23   8    -0.03  -0.03   0.01    -0.02   0.01  -0.01    -0.05  -0.01   0.01
    24   1     0.00  -0.04   0.02    -0.07   0.03   0.01    -0.03  -0.02   0.02
    25   8    -0.06   0.01  -0.01     0.04  -0.08   0.00    -0.07   0.02   0.01
    26  29     0.04   0.03  -0.02     0.03   0.04  -0.05     0.01  -0.01  -0.04
    27  17    -0.01   0.01   0.05     0.03   0.12   0.03    -0.01  -0.05  -0.01
    28   8     0.00  -0.05  -0.03    -0.02  -0.08  -0.14     0.00  -0.05   0.03
    29   1    -0.07  -0.10   0.02    -0.26  -0.21  -0.03    -0.08  -0.07   0.04
    30   8    -0.06  -0.11  -0.04     0.00   0.03   0.08     0.08   0.09  -0.06
    31   1     0.51  -0.01  -0.03    -0.24  -0.03   0.02    -0.14   0.07  -0.02
    32   1     0.02  -0.04   0.06     0.10  -0.27   0.14     0.12  -0.13   0.16
    33   1     0.00   0.03   0.10    -0.02  -0.08   0.29     0.01   0.07   0.30
    34   1    -0.28  -0.72  -0.17     0.06   0.23   0.11     0.14   0.32  -0.04
    35   1     0.01  -0.02  -0.02     0.03   0.06  -0.11     0.03   0.02   0.04
                     19                     20                     21
                      A                      A                      A
 Frequencies --    208.9952               228.5616               245.5132
 Red. masses --      1.4881                 1.1215                 1.4309
 Frc consts  --      0.0383                 0.0345                 0.0508
 IR Inten    --      7.4455                 5.3969                 8.4470
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.02   0.03     0.04  -0.01  -0.03     0.00   0.00   0.00
     2   6     0.00   0.03  -0.01    -0.02  -0.03  -0.01     0.00   0.00   0.00
     3   1    -0.20   0.00  -0.01    -0.45  -0.18  -0.16    -0.02  -0.01   0.00
     4   1     0.03   0.00   0.21     0.19   0.08   0.49     0.00   0.00   0.02
     5   1     0.09   0.06  -0.09     0.42   0.09  -0.42     0.01   0.01  -0.01
     6   6     0.00   0.01   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
     7   8    -0.01  -0.01   0.01    -0.03   0.02   0.02     0.00   0.00   0.00
     8   8     0.01  -0.03   0.00     0.01   0.04   0.02     0.00   0.00   0.00
     9   1     0.02  -0.02  -0.01     0.02  -0.03  -0.01     0.00   0.00   0.00
    10   7    -0.02   0.01  -0.03     0.00  -0.02   0.00     0.00   0.00   0.00
    11   1     0.01   0.03  -0.01    -0.04  -0.02   0.00     0.00   0.00   0.00
    12   1     0.48   0.03   0.05    -0.15  -0.03  -0.03    -0.01   0.00   0.00
    13   1    -0.34   0.38   0.16     0.10  -0.14  -0.06     0.00  -0.01   0.00
    14   1    -0.24  -0.39  -0.28     0.07   0.10   0.08     0.00   0.00   0.00
    15   6    -0.06  -0.03   0.01    -0.01   0.00   0.00     0.09  -0.08  -0.01
    16   6    -0.01  -0.04  -0.02     0.00   0.00   0.00    -0.03   0.00  -0.05
    17   1    -0.13  -0.03   0.03    -0.02   0.00   0.00     0.58  -0.30  -0.17
    18   1    -0.04  -0.02   0.07     0.00  -0.01   0.01    -0.19   0.17  -0.33
    19   1    -0.08  -0.04  -0.03     0.00   0.00  -0.01    -0.04  -0.18   0.51
    20   6     0.02  -0.02  -0.01     0.00   0.00   0.00    -0.02   0.01  -0.02
    21   7    -0.01  -0.04  -0.04     0.00   0.00  -0.01    -0.03   0.01  -0.05
    22   1     0.01  -0.04  -0.02     0.00   0.00   0.00    -0.03   0.04  -0.04
    23   8     0.02   0.01  -0.01     0.00   0.00   0.00    -0.02   0.06   0.06
    24   1    -0.01   0.02  -0.01     0.00   0.00   0.00    -0.07   0.07  -0.03
    25   8     0.04  -0.03   0.00     0.00   0.00   0.00     0.01   0.01   0.03
    26  29     0.00   0.01   0.01     0.00   0.00   0.00     0.00  -0.01   0.01
    27  17     0.01   0.06   0.01     0.00   0.00   0.00     0.00   0.01   0.00
    28   8    -0.01   0.00  -0.04     0.00   0.00   0.01     0.00   0.01  -0.03
    29   1     0.01  -0.01  -0.02    -0.03  -0.01   0.01     0.06   0.03  -0.04
    30   8     0.02  -0.05   0.05    -0.01   0.00  -0.01    -0.01  -0.02   0.03
    31   1     0.01  -0.07  -0.02     0.01   0.01   0.00     0.00  -0.02   0.02
    32   1    -0.03  -0.01  -0.04     0.00   0.00  -0.01    -0.04   0.05  -0.05
    33   1    -0.01  -0.05  -0.07     0.00   0.00  -0.01    -0.03  -0.01  -0.08
    34   1     0.01  -0.07   0.05    -0.01  -0.02  -0.01    -0.01  -0.03   0.03
    35   1    -0.03  -0.04  -0.04     0.02   0.03   0.01    -0.03  -0.05  -0.03
                     22                     23                     24
                      A                      A                      A
 Frequencies --    263.1808               271.3787               286.8375
 Red. masses --      2.4082                 4.9107                 1.2425
 Frc consts  --      0.0983                 0.2131                 0.0602
 IR Inten    --     31.9254                 5.5382                39.4017
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.18  -0.05  -0.08     0.03  -0.01   0.00     0.04  -0.02  -0.02
     2   6     0.00  -0.10   0.03     0.00  -0.01  -0.01    -0.01  -0.03   0.01
     3   1     0.38  -0.10  -0.08     0.14   0.03   0.04     0.08  -0.04  -0.02
     4   1     0.16   0.13  -0.21     0.00   0.01  -0.10     0.04   0.03  -0.03
     5   1     0.19  -0.11  -0.03    -0.03  -0.05   0.09     0.06  -0.03  -0.02
     6   6    -0.02  -0.03   0.01    -0.01  -0.01  -0.02    -0.01   0.00   0.01
     7   8     0.06   0.08  -0.03    -0.04  -0.01   0.00     0.02   0.02  -0.02
     8   8    -0.13   0.11   0.01     0.03   0.00   0.00    -0.03   0.05   0.01
     9   1    -0.20  -0.08   0.05     0.05   0.01  -0.03    -0.05  -0.01   0.01
    10   7    -0.11  -0.02   0.04     0.06   0.00   0.01    -0.04   0.00   0.02
    11   1    -0.02  -0.09   0.03    -0.03  -0.02   0.01    -0.01  -0.03   0.02
    12   1     0.06  -0.01   0.14     0.10   0.00   0.03    -0.03  -0.01   0.04
    13   1    -0.28   0.16   0.15     0.07   0.04  -0.02    -0.07   0.02   0.04
    14   1    -0.22  -0.12  -0.14     0.06  -0.02   0.04    -0.05   0.00  -0.02
    15   6     0.00   0.00   0.00    -0.12  -0.12   0.00     0.00   0.00  -0.01
    16   6     0.00   0.01  -0.01    -0.07  -0.10  -0.04     0.00  -0.01   0.03
    17   1     0.01  -0.02   0.00    -0.04  -0.19  -0.03     0.01   0.03   0.00
    18   1     0.00   0.00   0.00    -0.18   0.01  -0.02    -0.01   0.00  -0.02
    19   1     0.00   0.00   0.02    -0.20  -0.19   0.13    -0.01   0.00  -0.02
    20   6     0.00   0.00  -0.01    -0.03  -0.09  -0.01     0.00  -0.01   0.01
    21   7     0.00   0.00  -0.01    -0.08  -0.01  -0.03     0.00   0.00   0.03
    22   1     0.01   0.02  -0.01    -0.05  -0.11  -0.04    -0.01  -0.03   0.02
    23   8     0.00   0.00   0.01    -0.04   0.03   0.02     0.00   0.00  -0.01
    24   1     0.00   0.00   0.00    -0.13   0.06   0.02    -0.01   0.01   0.01
    25   8    -0.01   0.01   0.00     0.06  -0.12  -0.02     0.01  -0.02   0.00
    26  29     0.00  -0.01   0.01     0.04   0.07   0.02     0.00   0.01   0.00
    27  17     0.00  -0.01   0.00     0.00   0.03   0.01     0.00   0.01  -0.01
    28   8     0.03   0.01   0.00     0.00  -0.01   0.26    -0.01  -0.04   0.00
    29   1    -0.34  -0.08   0.02    -0.19  -0.08   0.30     0.68   0.14  -0.04
    30   8     0.02  -0.01   0.00     0.03   0.06  -0.29     0.01   0.01  -0.03
    31   1     0.00  -0.02   0.00     0.10   0.07  -0.29     0.02   0.01  -0.04
    32   1     0.00   0.00  -0.01    -0.09   0.06  -0.03    -0.02   0.02   0.03
    33   1     0.00   0.00  -0.01    -0.05  -0.01  -0.08     0.00  -0.02  -0.01
    34   1     0.02   0.00  -0.01    -0.02  -0.03  -0.35     0.00   0.00  -0.04
    35   1     0.19   0.38   0.01     0.07   0.16   0.27    -0.23  -0.63  -0.09
                     25                     26                     27
                      A                      A                      A
 Frequencies --    322.3256               326.2408               333.3744
 Red. masses --      3.5908                 2.3045                 7.8210
 Frc consts  --      0.2198                 0.1445                 0.5121
 IR Inten    --     62.9023                50.6695                52.8744
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09   0.02   0.01     0.05  -0.01   0.00     0.07  -0.01   0.00
     2   6     0.08   0.06   0.05    -0.05  -0.03  -0.03    -0.07  -0.05  -0.05
     3   1    -0.30  -0.04  -0.05     0.17   0.03   0.03     0.23   0.04   0.04
     4   1    -0.07  -0.12   0.13     0.04   0.07  -0.07     0.06   0.10  -0.09
     5   1    -0.09   0.16  -0.12     0.05  -0.10   0.07     0.08  -0.14   0.09
     6   6     0.09   0.03   0.04    -0.06  -0.01  -0.03    -0.08  -0.02  -0.04
     7   8     0.18  -0.04  -0.07    -0.11   0.02   0.04    -0.16   0.05   0.07
     8   8    -0.05  -0.04  -0.01     0.03   0.02   0.01     0.04   0.03   0.01
     9   1    -0.10   0.05   0.08     0.06  -0.03  -0.05     0.09  -0.05  -0.07
    10   7    -0.13   0.00  -0.01     0.08   0.00   0.00     0.11   0.00   0.00
    11   1     0.17   0.05  -0.02    -0.10  -0.03   0.01    -0.15  -0.04   0.01
    12   1    -0.31  -0.01  -0.09     0.19   0.01   0.05     0.26   0.01   0.07
    13   1    -0.16  -0.17   0.11     0.10   0.10  -0.07     0.14   0.15  -0.10
    14   1    -0.13   0.12  -0.09     0.08  -0.07   0.05     0.11  -0.10   0.08
    15   6    -0.12   0.04   0.02    -0.12   0.11   0.04     0.04  -0.12  -0.03
    16   6     0.02  -0.02   0.01     0.05   0.03   0.01    -0.04  -0.07  -0.02
    17   1     0.10   0.00  -0.04     0.19   0.05  -0.05    -0.17  -0.10   0.03
    18   1    -0.29   0.31  -0.10    -0.35   0.45  -0.14     0.18  -0.30   0.11
    19   1    -0.34  -0.14   0.23    -0.41  -0.12   0.33     0.20   0.01  -0.20
    20   6     0.03  -0.03   0.01     0.05   0.00   0.00    -0.01  -0.03   0.00
    21   7     0.01  -0.01  -0.01     0.05  -0.02  -0.03    -0.04   0.02   0.02
    22   1     0.03  -0.04   0.00     0.07   0.03   0.00    -0.05  -0.07  -0.02
    23   8     0.03  -0.06  -0.02     0.06  -0.14  -0.03    -0.03   0.13   0.01
    24   1     0.05  -0.07  -0.01     0.16  -0.16  -0.03    -0.15   0.16   0.02
    25   8     0.01  -0.03  -0.01    -0.04   0.04  -0.01     0.08  -0.07   0.01
    26  29     0.02   0.08   0.03     0.00   0.01   0.00     0.05   0.17  -0.02
    27  17    -0.03  -0.12  -0.02     0.00  -0.01   0.00    -0.05  -0.26  -0.05
    28   8     0.00   0.02  -0.04     0.00   0.00   0.01     0.00   0.02  -0.06
    29   1    -0.07  -0.04   0.02     0.05   0.01   0.01     0.04  -0.02   0.00
    30   8     0.01   0.01   0.00    -0.01  -0.01   0.02    -0.04  -0.01   0.22
    31   1    -0.03  -0.02  -0.06     0.02  -0.01   0.01    -0.03  -0.06   0.08
    32   1     0.00   0.03  -0.01     0.04  -0.03  -0.03    -0.04   0.05   0.02
    33   1     0.03   0.00  -0.05     0.05  -0.02  -0.02    -0.03   0.02   0.00
    34   1    -0.01   0.00  -0.04     0.00  -0.02   0.06    -0.05  -0.08   0.25
    35   1     0.01   0.05  -0.04    -0.01  -0.03   0.01    -0.04  -0.06  -0.07
                     28                     29                     30
                      A                      A                      A
 Frequencies --    337.8697               366.7753               397.8090
 Red. masses --      8.8058                 2.7654                 2.6909
 Frc consts  --      0.5923                 0.2192                 0.2509
 IR Inten    --     57.0181                15.9415                 8.2024
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.00  -0.01     0.00   0.00   0.00    -0.02  -0.13   0.15
     2   6    -0.03  -0.01  -0.03     0.00   0.00   0.00    -0.02  -0.11  -0.07
     3   1     0.09   0.02   0.01     0.00   0.00   0.00    -0.11   0.10   0.25
     4   1     0.02   0.04  -0.05     0.00   0.00   0.00     0.01  -0.18   0.28
     5   1     0.03  -0.05   0.03     0.00   0.00   0.00     0.05  -0.29   0.23
     6   6    -0.03  -0.01  -0.01     0.00   0.00   0.00     0.02  -0.05  -0.08
     7   8    -0.09   0.01   0.05     0.00   0.00   0.00     0.01   0.03  -0.05
     8   8     0.03   0.00   0.01     0.00   0.00   0.00     0.14   0.03  -0.05
     9   1     0.05   0.00  -0.01     0.00   0.01   0.00     0.19  -0.08  -0.15
    10   7     0.07   0.00  -0.01     0.00   0.00   0.00    -0.11   0.17   0.05
    11   1    -0.06  -0.01   0.00     0.00   0.00   0.00    -0.06  -0.13  -0.02
    12   1     0.14   0.00   0.00     0.00   0.00   0.00    -0.24   0.15   0.34
    13   1     0.09   0.05  -0.06     0.00   0.00   0.00    -0.11   0.27   0.00
    14   1     0.08  -0.06   0.04     0.00   0.00   0.00    -0.10   0.39  -0.05
    15   6     0.03   0.03  -0.01     0.05   0.11  -0.03     0.00   0.00   0.00
    16   6     0.01  -0.02   0.09     0.04  -0.04   0.20     0.00   0.00   0.00
    17   1     0.06   0.12   0.00     0.27   0.32  -0.03     0.00   0.00   0.00
    18   1     0.01  -0.01  -0.07    -0.08   0.13  -0.26     0.00   0.00   0.00
    19   1     0.03   0.03  -0.07    -0.03   0.04  -0.05     0.00   0.00   0.00
    20   6     0.01  -0.02   0.05     0.01  -0.07   0.13     0.00   0.00   0.00
    21   7    -0.01   0.01   0.06    -0.10   0.10  -0.04     0.00   0.00   0.00
    22   1     0.01  -0.07   0.07     0.17  -0.14   0.15     0.00   0.00   0.00
    23   8    -0.01   0.03  -0.03    -0.03   0.03  -0.08     0.00   0.00   0.00
    24   1    -0.04   0.05   0.05    -0.08   0.08   0.18     0.00   0.00   0.00
    25   8     0.04  -0.04  -0.01     0.07  -0.12  -0.07     0.00   0.00   0.00
    26  29    -0.01  -0.02   0.18     0.00  -0.02  -0.03     0.00   0.00   0.00
    27  17    -0.01  -0.04   0.01     0.00   0.01   0.00     0.00   0.00   0.00
    28   8    -0.03   0.09  -0.46     0.00   0.00   0.03     0.00   0.01  -0.01
    29   1    -0.25  -0.04  -0.34    -0.10  -0.01   0.02    -0.05  -0.01   0.00
    30   8     0.05   0.05  -0.34    -0.01  -0.01   0.05     0.00   0.00   0.00
    31   1     0.17   0.12  -0.20    -0.02  -0.01   0.06     0.01   0.00  -0.01
    32   1    -0.08   0.12   0.05    -0.40   0.33  -0.05     0.00   0.00   0.00
    33   1     0.00  -0.03  -0.06     0.00   0.03  -0.41     0.00   0.00   0.00
    34   1     0.10   0.09  -0.21    -0.02  -0.01   0.03     0.00   0.00   0.00
    35   1    -0.07   0.08  -0.32     0.05   0.11   0.02    -0.01   0.02   0.03
                     31                     32                     33
                      A                      A                      A
 Frequencies --    487.4593               496.3726               515.6563
 Red. masses --      1.2269                 1.1335                 3.1185
 Frc consts  --      0.1718                 0.1646                 0.4886
 IR Inten    --    426.0442               235.2778                17.4017
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02  -0.03  -0.01     0.00  -0.02   0.01
     2   6     0.00   0.00   0.00     0.00  -0.03   0.00     0.01  -0.01  -0.03
     3   1     0.01   0.00   0.00     0.01  -0.01   0.00    -0.03   0.04   0.03
     4   1     0.00   0.01   0.00     0.03   0.01   0.01     0.01  -0.04   0.04
     5   1     0.01   0.00   0.00     0.06  -0.05  -0.02     0.01  -0.04   0.02
     6   6     0.00   0.00  -0.01     0.00   0.03   0.00     0.01  -0.01   0.02
     7   8    -0.01   0.01   0.00    -0.01   0.03   0.01     0.00  -0.01   0.02
     8   8     0.01  -0.01   0.00    -0.01  -0.06  -0.02    -0.04   0.00   0.01
     9   1     0.02   0.10   0.01     0.09   0.96   0.17    -0.07   0.02   0.06
    10   7     0.01   0.00   0.00    -0.01   0.00   0.01     0.02   0.03  -0.04
    11   1    -0.01  -0.01   0.00     0.02  -0.05   0.00     0.03  -0.01  -0.04
    12   1    -0.01   0.00   0.00    -0.01   0.00   0.03     0.02   0.03   0.00
    13   1     0.01  -0.01   0.00    -0.01   0.01   0.01     0.03   0.05  -0.06
    14   1     0.01   0.01   0.01    -0.01   0.01   0.00     0.02   0.04  -0.02
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.05   0.03
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.15  -0.02  -0.06
    17   1     0.01   0.01   0.00     0.00   0.00   0.00    -0.09   0.05   0.05
    18   1     0.00  -0.01  -0.01     0.00  -0.01   0.00    -0.02   0.29   0.16
    19   1     0.01   0.01   0.00     0.01   0.00   0.00    -0.18  -0.11  -0.01
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.07  -0.08   0.04
    21   7     0.00  -0.01   0.00     0.00   0.00   0.00     0.21   0.00  -0.08
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.25  -0.04  -0.08
    23   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.15   0.13  -0.01
    24   1     0.00   0.00   0.00     0.01   0.00   0.00    -0.34   0.23   0.34
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.09  -0.09   0.02
    26  29    -0.01  -0.01   0.01     0.00   0.00   0.00     0.00  -0.01   0.01
    27  17     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    28   8    -0.01  -0.01   0.00    -0.01   0.00   0.00    -0.01  -0.02   0.01
    29   1     0.03   0.05  -0.07     0.04   0.02  -0.02     0.10   0.11  -0.14
    30   8     0.06   0.07   0.07    -0.01  -0.01  -0.01    -0.01   0.00   0.00
    31   1    -0.27  -0.22  -0.56     0.03   0.02   0.06     0.02  -0.02  -0.06
    32   1     0.00  -0.01   0.00    -0.01   0.00   0.00     0.35  -0.16  -0.07
    33   1     0.00  -0.01   0.00    -0.01  -0.01  -0.01     0.20   0.09   0.13
    34   1    -0.28  -0.30  -0.60     0.03   0.03   0.06     0.01  -0.02   0.07
    35   1     0.04   0.06  -0.04     0.02   0.02  -0.04     0.05   0.07  -0.06
                     34                     35                     36
                      A                      A                      A
 Frequencies --    518.1763               535.0379               542.5249
 Red. masses --      2.6788                 2.6747                 1.3727
 Frc consts  --      0.4238                 0.4511                 0.2381
 IR Inten    --    134.1005                79.1125               272.2003
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.06  -0.03     0.00   0.00   0.00     0.01  -0.02   0.01
     2   6    -0.06   0.03   0.13    -0.01   0.00   0.00     0.01  -0.01  -0.04
     3   1     0.12  -0.15  -0.12     0.01  -0.01   0.00    -0.03   0.04   0.03
     4   1    -0.03   0.19  -0.16     0.00   0.01  -0.01     0.02  -0.05   0.05
     5   1    -0.02   0.16  -0.10     0.00   0.00   0.00     0.02  -0.06   0.03
     6   6    -0.04   0.03  -0.07     0.00   0.00  -0.01     0.00   0.00   0.03
     7   8    -0.02   0.03  -0.10    -0.01   0.01   0.00     0.01  -0.01   0.02
     8   8     0.16  -0.01  -0.06     0.01   0.00   0.00    -0.06   0.00   0.02
     9   1     0.31   0.05  -0.21     0.01   0.01  -0.01    -0.08   0.08   0.07
    10   7    -0.07  -0.12   0.15     0.00   0.00   0.01     0.02   0.03  -0.05
    11   1    -0.14   0.05   0.17    -0.01   0.00   0.01     0.05  -0.02  -0.06
    12   1    -0.05  -0.11   0.02     0.00   0.00   0.00     0.02   0.03  -0.01
    13   1    -0.12  -0.18   0.24     0.00  -0.01   0.01     0.04   0.05  -0.08
    14   1    -0.10  -0.18   0.12     0.00   0.00   0.01     0.04   0.05  -0.03
    15   6     0.00   0.01   0.01    -0.06   0.02   0.03     0.00   0.00   0.00
    16   6     0.04   0.00  -0.01    -0.01   0.04  -0.07     0.01   0.00  -0.01
    17   1    -0.02   0.01   0.01    -0.16  -0.09   0.03    -0.01   0.00   0.00
    18   1     0.00   0.07   0.04    -0.03   0.16   0.18     0.00   0.02   0.02
    19   1    -0.04  -0.02   0.00    -0.16  -0.07   0.07    -0.02  -0.01   0.00
    20   6    -0.02  -0.02   0.01    -0.02  -0.06  -0.07     0.00  -0.01   0.00
    21   7     0.05   0.00  -0.02     0.02   0.25   0.11     0.01   0.01   0.00
    22   1     0.06  -0.01  -0.02    -0.06   0.06  -0.06     0.01   0.00  -0.01
    23   8    -0.03   0.03   0.00     0.00  -0.02   0.06     0.00   0.00   0.01
    24   1    -0.08   0.05   0.08    -0.14  -0.06  -0.63    -0.03   0.00  -0.06
    25   8    -0.02  -0.02   0.01     0.09  -0.11   0.00     0.00  -0.01   0.00
    26  29     0.00  -0.01   0.00     0.00  -0.03  -0.01    -0.01  -0.01  -0.01
    27  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    28   8     0.04   0.05  -0.03    -0.01  -0.02  -0.03     0.05   0.09  -0.03
    29   1    -0.20  -0.22   0.26     0.03   0.08  -0.14    -0.24  -0.42   0.57
    30   8     0.00   0.00   0.01     0.00  -0.01   0.02     0.01   0.01   0.01
    31   1     0.00  -0.01  -0.01    -0.02   0.02   0.14    -0.04  -0.02  -0.03
    32   1     0.08  -0.03  -0.02     0.16   0.29   0.10     0.02   0.03   0.00
    33   1     0.05   0.02   0.02     0.05   0.31   0.15     0.01   0.01  -0.01
    34   1     0.00  -0.01   0.00    -0.05   0.00  -0.13    -0.04  -0.03  -0.10
    35   1    -0.20  -0.25   0.25     0.02   0.05  -0.02    -0.28  -0.45   0.24
                     37                     38                     39
                      A                      A                      A
 Frequencies --    556.6134               592.5498               629.0631
 Red. masses --      1.3547                 1.1710                 3.2880
 Frc consts  --      0.2473                 0.2422                 0.7666
 IR Inten    --    105.5898                46.9632                40.9046
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     7   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.01   0.00     0.00  -0.02  -0.01     0.01   0.01   0.00
    10   7     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.01  -0.01   0.00     0.01   0.00  -0.01
    14   1     0.00   0.00   0.00     0.01   0.01   0.01     0.01   0.00   0.00
    15   6    -0.03  -0.05  -0.02     0.00  -0.01   0.00     0.08   0.18   0.06
    16   6    -0.03   0.00  -0.05     0.02  -0.02   0.01    -0.08   0.16  -0.05
    17   1    -0.05  -0.15  -0.03     0.00   0.01   0.00     0.11   0.14   0.05
    18   1    -0.03   0.01   0.04     0.00  -0.01  -0.01     0.09   0.06   0.01
    19   1    -0.04  -0.06   0.06    -0.01  -0.01  -0.02     0.19   0.28   0.10
    20   6     0.02   0.01   0.00     0.00   0.00   0.01    -0.09  -0.03  -0.09
    21   7    -0.01   0.09   0.05     0.01  -0.03  -0.01    -0.05  -0.08  -0.09
    22   1    -0.04  -0.04  -0.06     0.03  -0.02   0.01    -0.09   0.33  -0.01
    23   8     0.02  -0.02  -0.06     0.00   0.02   0.00    -0.08  -0.09   0.03
    24   1     0.21   0.04   0.90    -0.03   0.02  -0.08     0.08  -0.10   0.36
    25   8     0.02   0.01   0.03    -0.03   0.02   0.00     0.18  -0.13   0.03
    26  29     0.00  -0.01   0.00    -0.01   0.01   0.00     0.00   0.01   0.01
    27  17     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    28   8     0.00   0.00  -0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    29   1    -0.01   0.00  -0.01     0.04  -0.02   0.04     0.00   0.02  -0.02
    30   8     0.01  -0.01   0.01     0.05  -0.06   0.00     0.01  -0.02   0.00
    31   1    -0.02   0.02   0.10    -0.16   0.13   0.67    -0.06   0.02   0.16
    32   1     0.07   0.12   0.04    -0.01   0.03  -0.01     0.09  -0.46  -0.06
    33   1     0.01   0.13   0.07     0.02  -0.05  -0.05    -0.17  -0.03   0.27
    34   1    -0.03   0.01  -0.11    -0.12   0.16  -0.65    -0.03   0.06  -0.16
    35   1    -0.01  -0.02   0.01     0.05   0.03  -0.12    -0.03  -0.04   0.06
                     40                     41                     42
                      A                      A                      A
 Frequencies --    661.4447               681.9149               724.8777
 Red. masses --      2.6215                 1.4688                 1.4242
 Frc consts  --      0.6757                 0.4024                 0.4409
 IR Inten    --     51.6981                42.2329                95.3924
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.07   0.01     0.02  -0.05   0.00     0.01  -0.02   0.00
     2   6     0.18   0.03   0.06     0.08   0.01   0.02     0.03   0.00   0.01
     3   1    -0.03  -0.12  -0.02    -0.01  -0.06   0.00     0.00  -0.02   0.00
     4   1     0.02  -0.21  -0.03     0.02  -0.11   0.00     0.01  -0.05   0.00
     5   1    -0.06   0.07  -0.02    -0.02   0.01  -0.01    -0.01   0.00   0.00
     6   6     0.06   0.09  -0.06     0.01   0.06  -0.01    -0.01   0.03   0.00
     7   8    -0.15  -0.03   0.10    -0.06  -0.01   0.03    -0.02  -0.01   0.00
     8   8    -0.02   0.02  -0.15    -0.03   0.00  -0.05    -0.01   0.00   0.00
     9   1    -0.14  -0.09  -0.04    -0.04  -0.01  -0.04     0.01   0.00  -0.03
    10   7    -0.02  -0.01   0.05     0.00   0.00   0.00     0.00   0.00  -0.01
    11   1     0.21   0.01   0.05     0.12  -0.01   0.00     0.05   0.00   0.00
    12   1    -0.17  -0.01   0.01    -0.07   0.00   0.00    -0.02   0.00  -0.01
    13   1    -0.13  -0.13   0.22    -0.05  -0.05   0.08    -0.02  -0.02   0.03
    14   1    -0.08   0.10  -0.16    -0.02   0.06  -0.09    -0.01   0.02  -0.04
    15   6     0.00   0.01   0.01    -0.01  -0.02  -0.01     0.01   0.03   0.01
    16   6     0.00   0.01  -0.01     0.00  -0.02   0.02     0.00   0.01  -0.01
    17   1    -0.01   0.00   0.00     0.02   0.01  -0.01    -0.01   0.03   0.02
    18   1     0.01   0.02   0.02    -0.02  -0.04  -0.04     0.02   0.05   0.04
    19   1     0.00   0.01   0.01     0.00  -0.01  -0.02    -0.01   0.01  -0.01
    20   6    -0.01   0.00  -0.02     0.02   0.01   0.05    -0.03  -0.02  -0.10
    21   7     0.02  -0.01   0.02    -0.04   0.03  -0.05     0.06  -0.06   0.08
    22   1    -0.02   0.03  -0.01     0.06  -0.05   0.00    -0.11   0.09   0.02
    23   8    -0.01   0.00   0.00     0.02   0.00  -0.01    -0.01   0.00   0.02
    24   1     0.00   0.00   0.04     0.01   0.00  -0.08    -0.02   0.02   0.11
    25   8     0.01  -0.01   0.01    -0.01   0.01  -0.02     0.00  -0.01   0.03
    26  29     0.00  -0.01   0.00     0.00   0.01   0.01    -0.01   0.01  -0.01
    27  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8    -0.04   0.03   0.01     0.05  -0.03  -0.01     0.03  -0.03  -0.01
    29   1     0.15  -0.20   0.39    -0.17   0.20  -0.39    -0.14   0.14  -0.28
    30   8     0.00   0.01   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    31   1     0.02  -0.01  -0.06    -0.03   0.01   0.07     0.01   0.01   0.02
    32   1    -0.01   0.10   0.01     0.06  -0.30  -0.02    -0.16   0.51   0.04
    33   1    -0.02  -0.09  -0.07     0.05   0.26   0.23    -0.04  -0.40  -0.41
    34   1     0.01  -0.02   0.05    -0.01   0.02  -0.07     0.00  -0.01  -0.02
    35   1     0.17   0.06  -0.54    -0.21  -0.12   0.62    -0.12  -0.04   0.40
                     43                     44                     45
                      A                      A                      A
 Frequencies --    786.6420               790.5771               857.7014
 Red. masses --      4.2023                 4.3732                 3.1750
 Frc consts  --      1.5321                 1.6104                 1.3762
 IR Inten    --      7.5816                 7.0252                 8.3437
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01   0.00     0.03  -0.15   0.00     0.06  -0.10   0.03
     2   6     0.01   0.00   0.00    -0.09  -0.01  -0.01     0.09   0.05   0.10
     3   1     0.01  -0.02   0.00     0.24  -0.17   0.01    -0.04  -0.27  -0.06
     4   1     0.01  -0.01   0.00     0.08   0.27   0.05     0.01  -0.34  -0.10
     5   1     0.01  -0.01   0.00     0.29  -0.35  -0.04    -0.14   0.18  -0.03
     6   6    -0.01   0.02   0.01    -0.04   0.45   0.12    -0.14  -0.06  -0.01
     7   8    -0.01   0.00  -0.01    -0.01  -0.09  -0.14    -0.04   0.05  -0.11
     8   8     0.00   0.00   0.01     0.02  -0.10   0.08     0.01  -0.02   0.13
     9   1     0.02  -0.02  -0.02     0.12  -0.32  -0.10     0.21   0.03  -0.09
    10   7     0.00   0.00   0.00    -0.01   0.02  -0.02     0.03   0.06  -0.08
    11   1     0.02  -0.01   0.00     0.24  -0.22  -0.13    -0.03   0.20   0.09
    12   1    -0.01   0.00  -0.01     0.05   0.02   0.03    -0.06   0.06  -0.21
    13   1     0.00   0.00   0.00     0.05   0.07  -0.11    -0.05  -0.07   0.07
    14   1     0.00   0.01  -0.01     0.02   0.01   0.07    -0.02   0.06  -0.22
    15   6    -0.04  -0.05  -0.05     0.00   0.00   0.00     0.02   0.08   0.01
    16   6    -0.04   0.08  -0.07     0.00   0.00   0.00    -0.04   0.05  -0.10
    17   1    -0.08  -0.40  -0.11     0.01   0.02   0.01    -0.04  -0.22  -0.04
    18   1     0.06  -0.13   0.09     0.00   0.00  -0.01     0.12   0.08   0.18
    19   1     0.11   0.07   0.23     0.00   0.00  -0.01     0.14   0.19   0.24
    20   6    -0.05   0.17   0.33     0.00  -0.01  -0.01     0.06  -0.08   0.10
    21   7     0.13  -0.03   0.01    -0.01   0.00   0.00    -0.05  -0.02   0.03
    22   1     0.07  -0.28  -0.17     0.00   0.01   0.01    -0.06  -0.15  -0.14
    23   8    -0.18  -0.09  -0.02     0.01   0.00   0.00     0.09   0.04  -0.04
    24   1     0.16  -0.23  -0.21    -0.01   0.01   0.01    -0.13   0.11  -0.05
    25   8     0.16   0.03  -0.12    -0.01   0.00   0.01    -0.09  -0.06  -0.01
    26  29    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.01  -0.01   0.00    -0.02   0.00   0.00    -0.01   0.00   0.00
    29   1    -0.04   0.03  -0.07     0.05  -0.04   0.08     0.03  -0.02   0.04
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.01   0.00   0.01     0.00   0.00   0.00     0.01   0.00  -0.01
    32   1     0.13   0.30  -0.02     0.00  -0.03   0.00     0.03   0.03   0.02
    33   1    -0.03  -0.29  -0.16     0.01   0.03   0.02    -0.16  -0.12   0.06
    34   1     0.00  -0.01  -0.01     0.00   0.00   0.01     0.01   0.00   0.02
    35   1    -0.02   0.00   0.08     0.08   0.07  -0.18     0.04   0.03  -0.08
                     46                     47                     48
                      A                      A                      A
 Frequencies --    860.7193               953.8596               978.2183
 Red. masses --      3.0102                 2.4266                 2.1322
 Frc consts  --      1.3139                 1.3008                 1.2021
 IR Inten    --      9.5885                 6.2793                18.4690
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.08  -0.02     0.01   0.13  -0.08     0.00   0.00   0.00
     2   6    -0.07  -0.04  -0.08     0.14  -0.05  -0.14     0.00   0.00   0.00
     3   1     0.03   0.22   0.05    -0.21   0.61   0.11     0.00   0.00   0.00
     4   1    -0.01   0.26   0.08     0.05  -0.20   0.17     0.00   0.00   0.00
     5   1     0.11  -0.14   0.02    -0.05  -0.12   0.16     0.00   0.00   0.00
     6   6     0.11   0.05   0.01    -0.08   0.02   0.00     0.00   0.00   0.00
     7   8     0.03  -0.04   0.09    -0.05   0.02  -0.08     0.00   0.00   0.00
     8   8    -0.01   0.01  -0.10    -0.02  -0.02   0.11     0.00   0.00   0.00
     9   1    -0.16  -0.02   0.06     0.11  -0.04  -0.05     0.00   0.00   0.00
    10   7    -0.02  -0.05   0.07     0.02  -0.08   0.12     0.00   0.00   0.00
    11   1     0.03  -0.16  -0.07     0.28  -0.21  -0.12     0.00   0.00   0.00
    12   1     0.04  -0.05   0.17    -0.13  -0.09   0.25     0.00   0.00   0.00
    13   1     0.04   0.05  -0.05    -0.09  -0.07   0.24     0.00   0.00   0.00
    14   1     0.02  -0.05   0.17    -0.03   0.08  -0.11     0.00   0.00   0.00
    15   6     0.03   0.10   0.01     0.00   0.00   0.00     0.14   0.06  -0.02
    16   6    -0.05   0.06  -0.12     0.00   0.00   0.00     0.11  -0.11  -0.07
    17   1    -0.05  -0.28  -0.06     0.00   0.01   0.00    -0.23  -0.07   0.04
    18   1     0.15   0.09   0.22     0.00   0.00   0.00     0.18   0.58   0.42
    19   1     0.18   0.24   0.30     0.00  -0.01  -0.01    -0.26  -0.27   0.02
    20   6     0.07  -0.09   0.13     0.00   0.00   0.00    -0.02   0.05  -0.02
    21   7    -0.05  -0.04   0.04     0.00   0.00   0.00    -0.15  -0.05   0.06
    22   1    -0.09  -0.18  -0.17     0.01   0.01   0.00     0.03  -0.32  -0.11
    23   8     0.10   0.04  -0.04     0.00   0.00   0.00    -0.07  -0.02   0.02
    24   1    -0.16   0.12  -0.06     0.00   0.00   0.00     0.06  -0.06  -0.01
    25   8    -0.10  -0.07  -0.01     0.00   0.00   0.00     0.04   0.06  -0.01
    26  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1    -0.04   0.02  -0.05     0.02  -0.01   0.02     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00  -0.01
    32   1     0.02   0.10   0.02     0.01  -0.01   0.00    -0.15  -0.05   0.06
    33   1    -0.18  -0.17   0.02    -0.01   0.00   0.01    -0.02   0.08   0.04
    34   1    -0.01  -0.01  -0.01     0.01   0.00   0.02     0.00   0.00   0.00
    35   1    -0.04  -0.03   0.10     0.02   0.02  -0.04     0.00   0.00  -0.01
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1024.0633              1040.0734              1075.6418
 Red. masses --      1.5703                 1.2435                 1.5078
 Frc consts  --      0.9702                 0.7925                 1.0278
 IR Inten    --     12.5260                15.2336                 6.1170
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06   0.10   0.07     0.07   0.00   0.03     0.00   0.00   0.00
     2   6     0.04  -0.13   0.05     0.00   0.01  -0.06     0.00   0.00   0.00
     3   1     0.13  -0.26  -0.07    -0.14  -0.18  -0.08     0.00   0.00   0.00
     4   1    -0.09   0.38  -0.12     0.00  -0.35  -0.14     0.00   0.00   0.00
     5   1     0.01   0.28  -0.13    -0.20   0.35  -0.03     0.00   0.00   0.00
     6   6    -0.01   0.01   0.00     0.00   0.04   0.01     0.00   0.00   0.00
     7   8    -0.01   0.00  -0.01     0.00  -0.01   0.00     0.00   0.00   0.00
     8   8     0.00  -0.01   0.01    -0.01  -0.01   0.00     0.00   0.00   0.00
     9   1     0.02   0.01  -0.01     0.01   0.01  -0.01     0.00   0.00   0.00
    10   7     0.05  -0.04  -0.08    -0.06  -0.06   0.03     0.00   0.00   0.00
    11   1     0.07  -0.07  -0.03    -0.06   0.34  -0.25     0.00   0.00   0.00
    12   1    -0.16  -0.08   0.45     0.12  -0.07   0.38     0.00   0.00   0.00
    13   1    -0.08   0.23  -0.06     0.13   0.26  -0.31     0.00   0.00   0.00
    14   1     0.03   0.38  -0.39     0.07   0.02   0.30     0.00   0.00   0.01
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.10   0.03
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.09  -0.08
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.35   0.12
    18   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.14   0.13  -0.15
    19   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.23  -0.33  -0.37
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.09
    21   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.06  -0.02   0.03
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.22   0.46  -0.02
    23   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.00  -0.02
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.02  -0.02
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02  -0.01
    26  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.15   0.11   0.02
    33   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.31  -0.23   0.13
    34   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1118.2783              1163.3910              1175.9497
 Red. masses --      1.6401                 2.2832                 1.4280
 Frc consts  --      1.2084                 1.8208                 1.1635
 IR Inten    --     95.5580                32.0382                67.1109
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.05   0.11  -0.05    -0.08  -0.03   0.02
     2   6     0.00   0.00   0.00     0.01  -0.18   0.19     0.10   0.07   0.02
     3   1     0.00   0.00   0.00    -0.21   0.33   0.03     0.22  -0.11   0.01
     4   1     0.00   0.00   0.00     0.06  -0.29   0.11    -0.04   0.34   0.05
     5   1     0.00   0.00   0.00    -0.20   0.13   0.16     0.20  -0.16  -0.10
     6   6     0.00   0.00   0.00    -0.03   0.04   0.04    -0.03  -0.08  -0.02
     7   8     0.00   0.00   0.00    -0.01  -0.01   0.00    -0.02   0.02  -0.01
     8   8     0.00   0.00   0.00     0.02   0.00  -0.06    -0.02   0.01   0.01
     9   1     0.00   0.00   0.01     0.10   0.00  -0.16     0.15   0.04  -0.18
    10   7     0.00   0.00   0.00    -0.07   0.05  -0.09    -0.07   0.00   0.01
    11   1     0.00   0.00   0.00     0.23  -0.33   0.12     0.57  -0.09  -0.25
    12   1     0.00   0.00   0.00     0.20   0.07  -0.18     0.19   0.01   0.05
    13   1     0.00   0.00   0.00     0.17   0.06  -0.35     0.14   0.10  -0.26
    14   1     0.00   0.00   0.00     0.03  -0.16   0.28     0.05  -0.10   0.33
    15   6    -0.02   0.06   0.13     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.02  -0.14  -0.10     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.30   0.33   0.12     0.00   0.00   0.00     0.00  -0.01   0.00
    18   1    -0.09  -0.21  -0.21     0.00   0.00   0.00     0.00  -0.01   0.00
    19   1     0.19   0.24  -0.05     0.00   0.00   0.00     0.00   0.01   0.00
    20   6     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   7    -0.05  -0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.20  -0.13  -0.14     0.00   0.00   0.00     0.01   0.00   0.00
    23   8    -0.03   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.05  -0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.01   0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.01   0.00   0.00     0.01   0.00   0.01     0.01   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.02   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.41   0.46  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.14   0.22   0.12     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00  -0.01   0.01     0.00   0.00  -0.01     0.00   0.00  -0.01
    35   1     0.00   0.00  -0.01     0.01   0.01  -0.01     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1184.7412              1243.7712              1256.5067
 Red. masses --      2.7594                 1.3089                 1.4532
 Frc consts  --      2.2820                 1.1930                 1.3518
 IR Inten    --    113.5444                45.7531                78.0053
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.01
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.03   0.01
     3   1    -0.01   0.01   0.00     0.00   0.00   0.00     0.02   0.01   0.01
     4   1     0.00  -0.01   0.00     0.00   0.00   0.00    -0.01   0.07  -0.02
     5   1    -0.01   0.01   0.00     0.00   0.00   0.00     0.01   0.04  -0.04
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.01  -0.08
     7   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.02  -0.05
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.02   0.06
     9   1    -0.01   0.00   0.02     0.03   0.00  -0.04    -0.42  -0.07   0.60
    10   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.01   0.00
    11   1    -0.01   0.00   0.01     0.00   0.00  -0.01    -0.02  -0.05   0.09
    12   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.08   0.02  -0.05
    13   1     0.00   0.00   0.00     0.00   0.00   0.01     0.05   0.00  -0.10
    14   1     0.00   0.00  -0.01     0.00   0.00  -0.01     0.00  -0.07   0.13
    15   6    -0.14  -0.01  -0.07    -0.01   0.02  -0.02     0.01  -0.01  -0.02
    16   6     0.27   0.12   0.01     0.02  -0.01   0.03    -0.01   0.03   0.00
    17   1     0.07  -0.40  -0.21    -0.02  -0.08  -0.03    -0.07  -0.03  -0.01
    18   1     0.00  -0.36  -0.08     0.03  -0.08   0.01     0.02   0.06   0.03
    19   1     0.23   0.29   0.17    -0.03  -0.01   0.07    -0.04  -0.05   0.00
    20   6     0.05  -0.03  -0.06    -0.09   0.02  -0.03    -0.02   0.01   0.03
    21   7    -0.13  -0.06   0.07    -0.01   0.01   0.00    -0.01  -0.06   0.00
    22   1     0.46   0.18  -0.01     0.32  -0.14  -0.05    -0.15   0.19   0.06
    23   8    -0.07   0.00   0.02     0.02   0.07   0.00     0.01   0.02  -0.01
    24   1    -0.19   0.03   0.04     0.83  -0.19  -0.12     0.21  -0.04  -0.03
    25   8     0.01   0.00   0.01    -0.03  -0.07   0.02    -0.01  -0.03   0.00
    26  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.01   0.00   0.01     0.00   0.00   0.00    -0.02   0.00  -0.01
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.08   0.11   0.06     0.13   0.02  -0.01     0.00   0.19  -0.02
    33   1     0.05   0.15   0.09    -0.21  -0.17   0.07     0.33   0.30  -0.02
    34   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00  -0.01     0.00   0.00   0.00    -0.01  -0.02   0.02
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1261.5151              1270.0483              1304.5436
 Red. masses --      1.3425                 1.6729                 1.4658
 Frc consts  --      1.2588                 1.5898                 1.4697
 IR Inten    --    109.5392                53.5542                84.2646
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00  -0.01     0.01   0.06   0.12     0.00   0.00   0.00
     2   6    -0.02   0.02  -0.01     0.01  -0.10  -0.14     0.00   0.00   0.00
     3   1    -0.02   0.01   0.00     0.01  -0.36  -0.08     0.00   0.00   0.00
     4   1     0.01  -0.05   0.02    -0.08   0.03  -0.24     0.00   0.00   0.00
     5   1    -0.01  -0.04   0.03    -0.04   0.39  -0.11     0.00   0.00   0.00
     6   6    -0.04  -0.01   0.06     0.01   0.02  -0.01     0.00   0.00   0.00
     7   8     0.03  -0.01   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     8   8    -0.03   0.01  -0.04    -0.03   0.00   0.02     0.00   0.00   0.00
     9   1     0.28   0.05  -0.40     0.12   0.02  -0.15    -0.01   0.00   0.01
    10   7     0.02  -0.01   0.00    -0.01   0.08   0.06     0.00   0.00   0.00
    11   1     0.01   0.04  -0.06     0.12  -0.30  -0.09     0.00   0.00   0.00
    12   1    -0.05  -0.02   0.05     0.04   0.11  -0.44     0.00   0.00   0.00
    13   1    -0.04   0.01   0.06     0.03  -0.28   0.19     0.00   0.00   0.00
    14   1     0.00   0.05  -0.09    -0.08  -0.27   0.10     0.00   0.00   0.00
    15   6     0.02  -0.01  -0.03     0.00   0.00   0.00     0.02   0.00  -0.07
    16   6    -0.01   0.04   0.00     0.00   0.00   0.00    -0.07   0.00   0.13
    17   1    -0.09  -0.04  -0.01     0.00   0.00   0.00    -0.15  -0.14  -0.06
    18   1     0.02   0.08   0.05     0.00   0.00   0.00     0.09   0.14   0.16
    19   1    -0.05  -0.06   0.00     0.00   0.00   0.00    -0.05  -0.06   0.13
    20   6    -0.02   0.01   0.04     0.00   0.00   0.00    -0.04   0.01  -0.03
    21   7    -0.02  -0.08   0.00     0.00   0.00   0.00    -0.02  -0.03  -0.05
    22   1    -0.23   0.28   0.10    -0.01   0.01   0.00     0.37   0.01   0.07
    23   8     0.02   0.02  -0.01     0.00   0.00   0.00     0.05  -0.03   0.00
    24   1     0.19  -0.04  -0.03     0.00   0.00   0.00    -0.34   0.10   0.06
    25   8    -0.01  -0.04   0.00     0.00   0.00   0.00     0.02   0.02   0.00
    26  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.03  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    32   1     0.01   0.26  -0.02     0.00   0.01   0.00     0.55   0.42  -0.10
    33   1     0.48   0.44  -0.03     0.02   0.02   0.00    -0.14  -0.02   0.22
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    35   1     0.01   0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1357.1097              1368.3239              1416.3681
 Red. masses --      1.9116                 1.7172                 2.1769
 Frc consts  --      2.0744                 1.8943                 2.5730
 IR Inten    --    381.9019               128.0648               352.3198
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.00   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.09   0.08  -0.01     0.00   0.00   0.00     0.01  -0.01   0.00
     3   1    -0.11  -0.12  -0.04     0.00   0.00   0.00     0.01   0.00   0.00
     4   1     0.01  -0.15  -0.11     0.00   0.00   0.00     0.00   0.00   0.01
     5   1    -0.03   0.08   0.03     0.00   0.00   0.00     0.01   0.00   0.00
     6   6    -0.12  -0.06   0.14     0.00   0.00   0.00     0.00   0.00   0.01
     7   8     0.00   0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.08   0.02  -0.10     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.36  -0.03   0.42     0.00   0.00   0.00    -0.01   0.00   0.01
    10   7     0.04  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.56  -0.38  -0.23     0.00   0.00   0.00    -0.01   0.03  -0.01
    12   1    -0.10  -0.02   0.06     0.00   0.00   0.00     0.00   0.00  -0.01
    13   1    -0.06   0.01   0.10     0.00   0.00   0.00     0.00  -0.01   0.00
    14   1     0.01   0.05  -0.11     0.00   0.00   0.00     0.00  -0.01   0.00
    15   6     0.00   0.00   0.00    -0.01   0.05  -0.06     0.02  -0.05   0.01
    16   6     0.00   0.00   0.00    -0.04  -0.15   0.00     0.01   0.12   0.07
    17   1     0.00   0.00   0.00    -0.02  -0.08  -0.08    -0.05   0.13   0.07
    18   1     0.00   0.00   0.00     0.14   0.01   0.18    -0.07   0.09  -0.04
    19   1     0.00   0.00   0.00     0.02   0.07   0.21    -0.01  -0.08  -0.04
    20   6     0.00   0.00   0.00     0.14  -0.04   0.02     0.22  -0.07  -0.05
    21   7     0.00   0.00   0.00     0.01   0.04  -0.01    -0.02  -0.01  -0.06
    22   1     0.00  -0.01   0.00     0.01   0.81   0.23    -0.52  -0.49   0.01
    23   8     0.00   0.00   0.00    -0.09   0.01   0.01    -0.12   0.02   0.02
    24   1     0.00   0.00   0.00     0.21  -0.08  -0.03     0.28  -0.11  -0.04
    25   8     0.00   0.00   0.00    -0.01   0.02  -0.01    -0.02   0.00   0.01
    26  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    32   1     0.00   0.00   0.00     0.10  -0.04  -0.01     0.32   0.28  -0.09
    33   1    -0.01  -0.01   0.00    -0.15  -0.13   0.00    -0.17  -0.03   0.20
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    35   1     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1421.1125              1480.6213              1484.1429
 Red. masses --      1.8007                 1.2829                 1.2342
 Frc consts  --      2.1426                 1.6570                 1.6017
 IR Inten    --    213.3166                28.1993                13.5481
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07   0.02  -0.02     0.00   0.00   0.00     0.05  -0.09  -0.02
     2   6     0.10  -0.13  -0.01     0.00   0.00   0.00    -0.05  -0.03   0.04
     3   1     0.21   0.03   0.02     0.00   0.00   0.00    -0.27   0.33   0.13
     4   1    -0.03   0.06   0.11     0.00   0.00   0.00     0.08   0.52  -0.01
     5   1     0.13  -0.10  -0.09     0.00   0.00   0.00    -0.36   0.31   0.01
     6   6    -0.10   0.00   0.13     0.00   0.00   0.00     0.03  -0.01  -0.04
     7   8     0.00   0.00  -0.02     0.00   0.00   0.00    -0.01   0.00   0.00
     8   8     0.05   0.01  -0.07     0.00   0.00   0.00    -0.01   0.00   0.02
     9   1    -0.16  -0.01   0.17     0.00   0.00   0.00     0.02  -0.01  -0.01
    10   7     0.01   0.05   0.03     0.00   0.00   0.00     0.02   0.01   0.03
    11   1    -0.23   0.71  -0.38     0.00   0.00   0.00     0.22   0.22  -0.39
    12   1     0.04   0.05  -0.16     0.00   0.00   0.00    -0.03   0.02  -0.12
    13   1     0.04  -0.13   0.08     0.00   0.00   0.00     0.01  -0.01   0.05
    14   1    -0.03  -0.13   0.04     0.00   0.00   0.00    -0.04   0.00  -0.11
    15   6     0.00   0.00   0.00    -0.01  -0.09  -0.05     0.00   0.00   0.00
    16   6     0.00   0.00   0.00    -0.08   0.04  -0.01     0.00   0.00   0.00
    17   1     0.00  -0.01   0.00    -0.06   0.46   0.09     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.07   0.38   0.16     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.31   0.20   0.27     0.00   0.00   0.00
    20   6    -0.01   0.00   0.00     0.05  -0.01  -0.02     0.00   0.00   0.00
    21   7     0.00   0.00   0.00     0.02  -0.01   0.03     0.00   0.00   0.00
    22   1     0.02   0.02   0.00     0.49  -0.07  -0.13     0.00   0.00   0.00
    23   8     0.00   0.00   0.00    -0.02   0.00   0.01     0.00   0.00   0.00
    24   1    -0.01   0.00   0.00     0.07  -0.03  -0.02     0.00   0.00   0.00
    25   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    26  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.01  -0.01   0.00    -0.20  -0.10   0.05     0.00   0.00   0.00
    33   1     0.00   0.00  -0.01     0.17   0.09  -0.10     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1490.6386              1502.9898              1540.8301
 Red. masses --      1.3711                 1.3360                 1.0395
 Frc consts  --      1.7949                 1.7781                 1.4541
 IR Inten    --     27.4502                30.2596                26.3419
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01  -0.09   0.03    -0.01  -0.01  -0.04
     2   6     0.00   0.00   0.00     0.07   0.03  -0.05    -0.01   0.01  -0.03
     3   1     0.00   0.00   0.00     0.08   0.45   0.27     0.52  -0.13  -0.01
     4   1     0.00   0.00   0.00    -0.03   0.18  -0.14     0.17  -0.05   0.65
     5   1     0.00   0.00   0.00     0.03   0.41  -0.39    -0.38   0.30   0.05
     6   6     0.00   0.00   0.00    -0.06   0.00   0.08     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.01   0.01  -0.03     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.01  -0.01  -0.01    -0.01   0.01   0.02
    10   7     0.00   0.00   0.00    -0.03  -0.02  -0.02     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.25  -0.21   0.42     0.01  -0.10   0.03
    12   1     0.00   0.00   0.00     0.08  -0.01   0.03    -0.05   0.00   0.02
    13   1     0.00   0.00   0.00     0.00   0.04  -0.08    -0.01   0.00   0.01
    14   1     0.00   0.00   0.00     0.04   0.04   0.10     0.00  -0.03   0.01
    15   6    -0.08  -0.07  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.09  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.42   0.38  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.14   0.17   0.47     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.21   0.18   0.12     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.09   0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    21   7    -0.01   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.46   0.03   0.11     0.00   0.00   0.00     0.00   0.00   0.00
    23   8     0.04   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.01   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.14   0.04  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    33   1    -0.15  -0.09   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1546.5124              1553.1634              1557.1110
 Red. masses --      1.1185                 1.1895                 1.0582
 Frc consts  --      1.5761                 1.6907                 1.5117
 IR Inten    --     50.2280                48.3580                21.4862
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.03   0.00  -0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.08   0.01  -0.05     0.00   0.00   0.00
     3   1     0.00   0.00   0.00    -0.35  -0.31  -0.19     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.07   0.48   0.06     0.00   0.01   0.00
     5   1     0.00   0.00   0.00    -0.34  -0.18   0.44     0.00   0.00   0.00
     6   6     0.00   0.00   0.00    -0.04   0.00   0.06     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.01   0.00  -0.02     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.02   0.01   0.02     0.00   0.00   0.00
    10   7     0.00   0.00   0.00    -0.03  -0.01  -0.01     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.20  -0.08   0.27     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.11   0.00   0.02     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.03  -0.03  -0.05     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.02   0.03   0.07     0.00   0.00   0.00
    15   6    -0.03   0.01   0.02     0.00   0.00   0.00     0.00  -0.03   0.03
    16   6    -0.07   0.03   0.01     0.00   0.00   0.00     0.02  -0.04   0.02
    17   1     0.58  -0.27  -0.19     0.00   0.00   0.00    -0.16  -0.34  -0.02
    18   1     0.14   0.12   0.37     0.00  -0.01   0.00    -0.33   0.53  -0.21
    19   1    -0.08  -0.06  -0.54     0.00   0.00   0.00     0.41   0.32  -0.34
    20   6     0.04  -0.01  -0.01     0.00   0.00   0.00    -0.02   0.01   0.01
    21   7     0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.01  -0.01
    22   1     0.22  -0.04  -0.05     0.00   0.00   0.00    -0.09   0.09   0.07
    23   8    -0.02   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    24   1     0.04  -0.01   0.00     0.00   0.00   0.00     0.05  -0.01  -0.02
    25   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    32   1    -0.07  -0.01   0.01     0.00   0.00   0.00     0.05   0.02  -0.01
    33   1     0.08   0.06  -0.02     0.00   0.00   0.00    -0.07  -0.04   0.03
    34   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1609.4841              1689.1421              1703.9193
 Red. masses --      1.1757                 1.0809                 1.0787
 Frc consts  --      1.7944                 1.8170                 1.8452
 IR Inten    --    210.7746               165.2447               143.3357
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   1    -0.04   0.03   0.01     0.00   0.00   0.00     0.00   0.01   0.00
     4   1     0.00   0.06  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.02   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.02   0.00   0.00    -0.01   0.00   0.00    -0.01   0.00   0.00
     7   8    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.01   0.00  -0.01     0.00   0.00   0.00     0.01   0.00  -0.01
    10   7     0.02   0.04  -0.10     0.00  -0.01   0.00     0.00   0.01   0.00
    11   1     0.01   0.03  -0.04     0.00   0.00   0.00     0.00   0.00   0.01
    12   1    -0.10  -0.01   0.45     0.01   0.00  -0.06     0.00   0.00   0.07
    13   1    -0.35  -0.25   0.45    -0.03   0.05   0.01     0.05  -0.07  -0.02
    14   1     0.20  -0.23   0.53     0.02   0.05   0.03    -0.03  -0.06  -0.04
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   7     0.00   0.00   0.00    -0.01   0.00   0.00    -0.02   0.00   0.01
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    23   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.02   0.05
    29   1     0.00   0.00   0.00    -0.03   0.01  -0.02    -0.54   0.14  -0.33
    30   8     0.00   0.00   0.00    -0.04  -0.04   0.04     0.00   0.00   0.00
    31   1     0.02   0.00  -0.01     0.61  -0.01  -0.33    -0.04   0.00   0.02
    32   1     0.00   0.00   0.00     0.06  -0.03   0.00     0.18  -0.10   0.01
    33   1     0.00   0.00   0.00     0.02  -0.01  -0.07     0.07  -0.01  -0.18
    34   1     0.00   0.02   0.00     0.04   0.62  -0.33     0.00  -0.04   0.02
    35   1     0.00   0.00   0.00     0.00  -0.03  -0.03    -0.02  -0.46  -0.51
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1707.5776              1719.5813              1726.2301
 Red. masses --      1.0495                 1.0853                 1.0432
 Frc consts  --      1.8030                 1.8908                 1.8315
 IR Inten    --     43.0379                54.0144                67.4994
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.02   0.00     0.00   0.00   0.00    -0.03   0.00   0.00
     3   1    -0.01   0.03   0.01     0.00   0.00   0.00     0.04   0.01   0.01
     4   1     0.00   0.01  -0.02     0.00   0.00   0.00     0.00  -0.05   0.03
     5   1     0.00   0.01  -0.02     0.00   0.00   0.00    -0.01   0.03  -0.02
     6   6    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00  -0.01
     7   8     0.01   0.00   0.01     0.00   0.00   0.00     0.01   0.00   0.01
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.01   0.00   0.01     0.00   0.00   0.00    -0.01   0.00   0.01
    10   7     0.00   0.05   0.00     0.00   0.00   0.00    -0.04   0.00  -0.01
    11   1    -0.01  -0.02   0.04     0.00   0.00   0.00     0.04   0.01  -0.07
    12   1    -0.07   0.00   0.48    -0.02   0.00   0.00     0.68   0.03   0.10
    13   1     0.38  -0.42  -0.21     0.00   0.01   0.00     0.03  -0.48   0.15
    14   1    -0.27  -0.43  -0.32     0.00  -0.01   0.00     0.06   0.49  -0.10
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.02   0.01     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00  -0.02   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00  -0.01  -0.02     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    21   7     0.00   0.00   0.00    -0.06   0.02   0.04     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.02  -0.02   0.01     0.00   0.00   0.00
    23   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    26  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00  -0.01    -0.01  -0.01  -0.02     0.00   0.00   0.00
    29   1     0.07  -0.02   0.04     0.16  -0.04   0.10     0.01   0.00   0.01
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.06   0.00  -0.03    -0.05   0.00   0.03     0.00   0.00   0.00
    32   1    -0.02   0.01   0.00     0.59  -0.33   0.02     0.01  -0.01   0.00
    33   1    -0.01   0.00   0.02     0.19  -0.07  -0.63     0.00   0.00  -0.01
    34   1     0.00   0.07  -0.04     0.00  -0.05   0.03     0.00   0.00   0.00
    35   1     0.00   0.06   0.07     0.01   0.15   0.16     0.00   0.01   0.01
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1843.0709              1875.6581              3130.2658
 Red. masses --      9.4214                 9.0961                 1.0370
 Frc consts  --     18.8559                18.8545                 5.9866
 IR Inten    --    647.8051               589.8994                11.3431
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.06   0.01   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00    -0.01   0.02   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.02  -0.07  -0.02     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.04  -0.03  -0.01     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.51  -0.16   0.45     0.00   0.00   0.00
     7   8     0.00   0.00   0.00    -0.30   0.10  -0.28     0.00   0.00   0.00
     8   8     0.00   0.00   0.00    -0.05   0.01  -0.02     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.28   0.05  -0.35     0.00   0.00   0.00
    10   7     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.14   0.04   0.05     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.08   0.00   0.03     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.13  -0.09  -0.10     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.06   0.04  -0.19     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.03  -0.03
    16   6     0.02  -0.07   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.03   0.01     0.00   0.00   0.00     0.13  -0.14   0.61
    18   1     0.01  -0.02  -0.01     0.00   0.00   0.00     0.51   0.18  -0.29
    19   1     0.01  -0.01   0.04     0.00   0.00   0.00    -0.31   0.35  -0.01
    20   6     0.24   0.66  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    21   7     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00  -0.01   0.00     0.00   0.00   0.00    -0.01   0.01  -0.04
    23   8     0.00  -0.06   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.47   0.13   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    25   8    -0.15  -0.40   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    26  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00    -0.02   0.00  -0.02     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    31   1     0.01   0.00   0.00     0.04   0.00  -0.02     0.00   0.00   0.00
    32   1    -0.11   0.07  -0.01    -0.01   0.00   0.00     0.00   0.00   0.01
    33   1    -0.13  -0.04   0.15    -0.04  -0.04   0.01     0.00   0.00   0.00
    34   1     0.00   0.01  -0.01    -0.01   0.05  -0.06     0.00   0.00   0.00
    35   1     0.00   0.00   0.01    -0.01   0.00  -0.04     0.00   0.00   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   3143.4970              3157.7286              3200.5332
 Red. masses --      1.0353                 1.0848                 1.1031
 Frc consts  --      6.0274                 6.3733                 6.6573
 IR Inten    --      2.5420                 3.2600                24.7291
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.05   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1    -0.06  -0.20   0.46     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.56  -0.03  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.35  -0.33  -0.41     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.01   0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00  -0.01   0.01    -0.06  -0.01   0.07
    16   6     0.00   0.00   0.00    -0.01   0.02  -0.08     0.00   0.00   0.01
    17   1     0.00   0.00   0.00    -0.02   0.03  -0.09    -0.13   0.12  -0.52
    18   1     0.00   0.00   0.00     0.11   0.03  -0.06     0.64   0.23  -0.35
    19   1     0.00   0.00   0.00    -0.05   0.05   0.00     0.17  -0.22   0.02
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.15  -0.23   0.94    -0.02   0.03  -0.13
    23   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   3205.5294              3215.4999              3226.0460
 Red. masses --      1.0893                 1.1033                 1.1042
 Frc consts  --      6.5950                 6.7208                 6.7707
 IR Inten    --      4.6364                11.1101                 3.0223
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.01   0.02     0.00   0.00   0.00    -0.09  -0.03   0.02
     2   6    -0.05  -0.04  -0.05     0.00   0.00   0.00    -0.01  -0.01  -0.01
     3   1     0.02   0.05  -0.12     0.00   0.00   0.00     0.02   0.14  -0.32
     4   1    -0.19   0.01   0.06     0.00   0.00   0.00     0.75  -0.05  -0.20
     5   1    -0.14  -0.13  -0.16     0.00   0.00   0.00     0.24   0.23   0.30
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.53   0.47   0.61     0.00   0.00   0.00     0.14   0.13   0.16
    12   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   1    -0.02  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.06  -0.06   0.04     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.10   0.11  -0.49     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.07  -0.04   0.05     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.55   0.64  -0.01     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.02   0.02  -0.10     0.00   0.00   0.00
    23   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   3229.9409              3526.0888              3593.5860
 Red. masses --      1.1029                 1.0333                 1.0544
 Frc consts  --      6.7791                 7.5692                 8.0225
 IR Inten    --      5.2829                81.8065                42.9349
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   1    -0.09  -0.32   0.70     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.06   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.32   0.30   0.36     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   7     0.00   0.00   0.00     0.00  -0.01   0.04     0.00   0.00   0.00
    11   1     0.14   0.13   0.17     0.00   0.00  -0.01     0.00   0.00   0.00
    12   1     0.00   0.00   0.00    -0.02   0.52   0.04     0.00   0.00   0.00
    13   1     0.00  -0.01   0.00    -0.48  -0.21  -0.44     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.45  -0.13  -0.18     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   7     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.03  -0.05
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    23   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.05   0.84
    33   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.36   0.33  -0.19
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     91                     92                     93
                      A                      A                      A
 Frequencies --   3597.6302              3611.9216              3663.6403
 Red. masses --      1.0924                 1.0939                 1.0910
 Frc consts  --      8.3303                 8.4084                 8.6282
 IR Inten    --    177.5452               170.6410                70.8623
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   7    -0.05  -0.06  -0.03    -0.06   0.05   0.02     0.00   0.00   0.00
    11   1     0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.04   0.64   0.04     0.02  -0.56  -0.04     0.00   0.00   0.00
    13   1     0.49   0.21   0.45     0.11   0.06   0.11     0.00   0.00   0.00
    14   1     0.27  -0.08  -0.12     0.72  -0.20  -0.30     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.04  -0.06
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    23   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.05   0.52
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.59  -0.56   0.27
    34   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3879.9118              3922.6142              3927.7355
 Red. masses --      1.0502                 1.0449                 1.0671
 Frc consts  --      9.3144                 9.4731                 9.6997
 IR Inten    --    304.3370               121.2396               237.7655
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.01  -0.04
     9   1    -0.06   0.01  -0.04     0.00   0.00   0.00     0.75  -0.19   0.63
    10   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.04   0.00   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.09  -0.33  -0.23     0.00   0.00   0.00     0.01  -0.06  -0.04
    30   8     0.00   0.00   0.00    -0.03  -0.03   0.03     0.00   0.00   0.00
    31   1     0.00   0.01   0.00    -0.15   0.66  -0.22     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01   0.00   0.00     0.63  -0.20  -0.21     0.00   0.00   0.00
    35   1    -0.79   0.37  -0.26     0.01   0.00   0.00    -0.05   0.02  -0.01
                     97                     98                     99
                      A                      A                      A
 Frequencies --   3947.6939              3977.0855              4001.0747
 Red. masses --      1.0667                 1.0785                 1.0833
 Frc consts  --      9.7947                10.0504                10.2180
 IR Inten    --    215.6064               293.8879               261.3875
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.03  -0.01   0.03     0.00   0.00   0.00
    10   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   8    -0.02  -0.06   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.29   0.95  -0.12     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.03  -0.05  -0.03     0.00   0.00   0.00
    29   1     0.00   0.00   0.00    -0.16   0.72   0.53     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.05   0.00
    31   1     0.00  -0.01   0.00     0.00   0.00   0.00    -0.12   0.65  -0.22
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.65   0.18   0.23
    35   1     0.00   0.00   0.00    -0.35   0.15  -0.13     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  1 and mass   1.00783
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  8 and mass  15.99491
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  7 and mass  14.00307
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  6 and mass  12.00000
 Atom    16 has atomic number  6 and mass  12.00000
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  7 and mass  14.00307
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  8 and mass  15.99491
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number 29 and mass  62.92960
 Atom    27 has atomic number 17 and mass  34.96885
 Atom    28 has atomic number  8 and mass  15.99491
 Atom    29 has atomic number  1 and mass   1.00783
 Atom    30 has atomic number  8 and mass  15.99491
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number  1 and mass   1.00783
 Atom    34 has atomic number  1 and mass   1.00783
 Atom    35 has atomic number  1 and mass   1.00783
 Molecular mass:   313.02276 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3140.814087947.622869196.23275
           X            0.99996   0.00816  -0.00274
           Y           -0.00817   0.99996  -0.00331
           Z            0.00271   0.00333   0.99999
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02758     0.01090     0.00942
 Rotational constants (GHZ):           0.57461     0.22708     0.19625
 Zero-point vibrational energy     781279.7 (Joules/Mol)
                                  186.73033 (Kcal/Mol)
 Warning -- explicit consideration of  38 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     45.67    55.84    83.93    87.57   101.49
          (Kelvin)            111.41   119.73   132.45   139.09   155.24
                              167.40   180.44   199.89   206.38   220.12
                              266.23   293.99   298.28   300.70   328.85
                              353.24   378.66   390.45   412.69   463.75
                              469.39   479.65   486.12   527.71   572.36
                              701.34   714.17   741.91   745.54   769.80
                              780.57   800.84   852.55   905.08   951.67
                              981.12  1042.94  1131.80  1137.46  1234.04
                             1238.38  1372.39  1407.44  1473.40  1496.43
                             1547.61  1608.95  1673.86  1691.93  1704.58
                             1789.51  1807.83  1815.04  1827.31  1876.94
                             1952.58  1968.71  2037.84  2044.66  2130.28
                             2135.35  2144.69  2162.46  2216.91  2225.08
                             2234.65  2240.33  2315.69  2430.30  2451.56
                             2456.82  2474.09  2483.66  2651.76  2698.65
                             4503.75  4522.79  4543.26  4604.85  4612.04
                             4626.38  4641.55  4647.16  5073.25  5170.36
                             5176.18  5196.74  5271.15  5582.32  5643.76
                             5651.13  5679.84  5722.13  5756.65
 
 Zero-point correction=                           0.297574 (Hartree/Particle)
 Thermal correction to Energy=                    0.321279
 Thermal correction to Enthalpy=                  0.322223
 Thermal correction to Gibbs Free Energy=         0.242960
 Sum of electronic and zero-point Energies=          -2900.902571
 Sum of electronic and thermal Energies=             -2900.878866
 Sum of electronic and thermal Enthalpies=           -2900.877922
 Sum of electronic and thermal Free Energies=        -2900.957185
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  201.606             81.052            166.823
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.119
 Rotational               0.889              2.981             33.795
 Vibrational            199.828             75.090             88.531
 Vibration     1          0.594              1.983              5.718
 Vibration     2          0.594              1.981              5.319
 Vibration     3          0.596              1.974              4.513
 Vibration     4          0.597              1.973              4.429
 Vibration     5          0.598              1.968              4.138
 Vibration     6          0.599              1.964              3.955
 Vibration     7          0.600              1.961              3.814
 Vibration     8          0.602              1.955              3.616
 Vibration     9          0.603              1.952              3.520
 Vibration    10          0.606              1.943              3.306
 Vibration    11          0.608              1.936              3.160
 Vibration    12          0.610              1.928              3.015
 Vibration    13          0.615              1.914              2.819
 Vibration    14          0.616              1.910              2.757
 Vibration    15          0.619              1.899              2.635
 Vibration    16          0.631              1.860              2.277
 Vibration    17          0.640              1.834              2.094
 Vibration    18          0.641              1.829              2.067
 Vibration    19          0.642              1.827              2.052
 Vibration    20          0.651              1.797              1.890
 Vibration    21          0.660              1.770              1.763
 Vibration    22          0.670              1.740              1.641
 Vibration    23          0.675              1.726              1.587
 Vibration    24          0.684              1.698              1.493
 Vibration    25          0.707              1.631              1.298
 Vibration    26          0.710              1.623              1.279
 Vibration    27          0.715              1.609              1.244
 Vibration    28          0.718              1.600              1.222
 Vibration    29          0.740              1.541              1.093
 Vibration    30          0.764              1.475              0.971
 Vibration    31          0.843              1.278              0.690
 Vibration    32          0.852              1.258              0.667
 Vibration    33          0.871              1.215              0.620
 Vibration    34          0.873              1.210              0.614
 Vibration    35          0.890              1.173              0.576
 Vibration    36          0.898              1.156              0.560
 Vibration    37          0.912              1.125              0.531
 Vibration    38          0.950              1.048              0.463
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.176301-111       -111.753746       -257.322509
 Total V=0       0.131940D+26         25.120376         57.841804
 Vib (Bot)       0.746645-127       -127.126886       -292.720473
 Vib (Bot)    1  0.652231D+01          0.814401          1.875228
 Vib (Bot)    2  0.533151D+01          0.726850          1.673634
 Vib (Bot)    3  0.354068D+01          0.549087          1.264320
 Vib (Bot)    4  0.339262D+01          0.530535          1.221602
 Vib (Bot)    5  0.292360D+01          0.465917          1.072815
 Vib (Bot)    6  0.266059D+01          0.424977          0.978546
 Vib (Bot)    7  0.247363D+01          0.393334          0.905685
 Vib (Bot)    8  0.223261D+01          0.348813          0.803171
 Vib (Bot)    9  0.212429D+01          0.327215          0.753440
 Vib (Bot)   10  0.189908D+01          0.278543          0.641370
 Vib (Bot)   11  0.175788D+01          0.244990          0.564111
 Vib (Bot)   12  0.162743D+01          0.211501          0.487000
 Vib (Bot)   13  0.146399D+01          0.165538          0.381164
 Vib (Bot)   14  0.141625D+01          0.151139          0.348011
 Vib (Bot)   15  0.132424D+01          0.121965          0.280835
 Vib (Bot)   16  0.108355D+01          0.034847          0.080239
 Vib (Bot)   17  0.974214D+00         -0.011346         -0.026125
 Vib (Bot)   18  0.959058D+00         -0.018155         -0.041803
 Vib (Bot)   19  0.950721D+00         -0.021947         -0.050535
 Vib (Bot)   20  0.862271D+00         -0.064356         -0.148186
 Vib (Bot)   21  0.796631D+00         -0.098743         -0.227363
 Vib (Bot)   22  0.736856D+00         -0.132617         -0.305363
 Vib (Bot)   23  0.711646D+00         -0.147736         -0.340175
 Vib (Bot)   24  0.667840D+00         -0.175327         -0.403706
 Vib (Bot)   25  0.582394D+00         -0.234783         -0.540608
 Vib (Bot)   26  0.574043D+00         -0.241055         -0.555050
 Vib (Bot)   27  0.559303D+00         -0.252353         -0.581065
 Vib (Bot)   28  0.550314D+00         -0.259389         -0.597266
 Vib (Bot)   29  0.497467D+00         -0.303236         -0.698226
 Vib (Bot)   30  0.448762D+00         -0.347983         -0.801262
 Vib (Bot)   31  0.340897D+00         -0.467377         -1.076176
 Vib (Bot)   32  0.332173D+00         -0.478636         -1.102100
 Vib (Bot)   33  0.314271D+00         -0.502696         -1.157500
 Vib (Bot)   34  0.312024D+00         -0.505812         -1.164674
 Vib (Bot)   35  0.297507D+00         -0.526503         -1.212318
 Vib (Bot)   36  0.291335D+00         -0.535608         -1.233282
 Vib (Bot)   37  0.280149D+00         -0.552611         -1.272434
 Vib (Bot)   38  0.253924D+00         -0.595296         -1.370719
 Vib (V=0)       0.558774D+10          9.747236         22.443841
 Vib (V=0)    1  0.704145D+01          0.847662          1.951813
 Vib (V=0)    2  0.585490D+01          0.767520          1.767280
 Vib (V=0)    3  0.407581D+01          0.610214          1.405070
 Vib (V=0)    4  0.392927D+01          0.594311          1.368452
 Vib (V=0)    5  0.346604D+01          0.539834          1.243014
 Vib (V=0)    6  0.320716D+01          0.506121          1.165386
 Vib (V=0)    7  0.302365D+01          0.480532          1.106466
 Vib (V=0)    8  0.278791D+01          0.445279          1.025293
 Vib (V=0)    9  0.268234D+01          0.428515          0.986691
 Vib (V=0)   10  0.246380D+01          0.391605          0.901705
 Vib (V=0)   11  0.232761D+01          0.366910          0.844842
 Vib (V=0)   12  0.220250D+01          0.342916          0.789594
 Vib (V=0)   13  0.204702D+01          0.311121          0.716384
 Vib (V=0)   14  0.200192D+01          0.301446          0.694106
 Vib (V=0)   15  0.191549D+01          0.282279          0.649971
 Vib (V=0)   16  0.169334D+01          0.228745          0.526706
 Vib (V=0)   17  0.159503D+01          0.202769          0.466893
 Vib (V=0)   18  0.158157D+01          0.199088          0.458418
 Vib (V=0)   19  0.157418D+01          0.197055          0.453737
 Vib (V=0)   20  0.149675D+01          0.175149          0.403296
 Vib (V=0)   21  0.144054D+01          0.158526          0.365020
 Vib (V=0)   22  0.139048D+01          0.143165          0.329650
 Vib (V=0)   23  0.136974D+01          0.136637          0.314618
 Vib (V=0)   24  0.133427D+01          0.125245          0.288386
 Vib (V=0)   25  0.126758D+01          0.102976          0.237112
 Vib (V=0)   26  0.126127D+01          0.100807          0.232116
 Vib (V=0)   27  0.125021D+01          0.096984          0.223314
 Vib (V=0)   28  0.124354D+01          0.094658          0.217959
 Vib (V=0)   29  0.120532D+01          0.081102          0.186743
 Vib (V=0)   30  0.117185D+01          0.068873          0.158587
 Vib (V=0)   31  0.110515D+01          0.043422          0.099984
 Vib (V=0)   32  0.110028D+01          0.041504          0.095567
 Vib (V=0)   33  0.109056D+01          0.037651          0.086695
 Vib (V=0)   34  0.108937D+01          0.037176          0.085601
 Vib (V=0)   35  0.108182D+01          0.034154          0.078641
 Vib (V=0)   36  0.107868D+01          0.032895          0.075742
 Vib (V=0)   37  0.107313D+01          0.030654          0.070584
 Vib (V=0)   38  0.106078D+01          0.025627          0.059007
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.217680D+09          8.337819         19.198538
 Rotational      0.542364D+07          6.734291         15.506278
 
                                                    Alanine_RR_H_Neu_CuCl_H2O_631
 1
                                                             IR Spectrum
 
    433333     3333  3    33333333                  11111111111111111111111111111111                                                 
    099998     6655  5    22222111                  88777766555554444433322221111000998877766655555544333333222222221111111          
    074228     6199  2    32100543                  74220080554409882165076548761742756598286295431198963322876420008543210998776533 
    178830     4284  6    06561830                  63608499737131411687502745638604841817521937358667878362713699745339568723711892 
 
    XXXXXX     XXXX  X    XXXXXXXX                  XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
    XXXXXX     XXX   X                              XXXX XXX  X     XXXXXXXX XX X         X X  XXXX XX  XXXX        X   X            
    XXXXXX      XX   X                              XX   XXX        XXXXX X  X  X         X    XX X XX                               
    XXXXXX      XX                                  XX   XXX        XXXX     X                  X X XX                               
    XXXX X      XX                                  XX    XX        XX X                        X   XX                               
    XXXX X                                          XX     X        XX X                        X   XX                               
    XXXX X                                          XX     X        XX X                        X   XX                               
    XX   X                                          XX               X X                        X    X                               
     X   X                                          XX               X X                             X                               
                                                    XX               X X                             X                               
                                                    XX               X X                             X                               
                                                    XX                 X                             X                               
                                                    XX                                               X                               
                                                    XX                                                                               
                                                    XX                                                                               
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 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000864    0.000004470   -0.000003946
      2        6           0.000000745    0.000002931   -0.000000751
      3        1          -0.000000823    0.000004920   -0.000004217
      4        1          -0.000001454    0.000004928   -0.000003395
      5        1          -0.000001847    0.000003326   -0.000003940
      6        6           0.000000715    0.000003064   -0.000000282
      7        8           0.000000361    0.000001664    0.000000208
      8        8           0.000000234    0.000004180   -0.000000916
      9        1           0.000000694    0.000005528   -0.000001641
     10        7           0.000000401    0.000001620    0.000000364
     11        1           0.000000622    0.000004976   -0.000000228
     12        1           0.000000961    0.000002308    0.000001609
     13        1          -0.000000322   -0.000000856   -0.000001014
     14        1          -0.000000102    0.000001348   -0.000001368
     15        6          -0.000001946   -0.000003299   -0.000001426
     16        6          -0.000000710   -0.000002485   -0.000000197
     17        1          -0.000002626   -0.000005655   -0.000000941
     18        1          -0.000002351   -0.000004140   -0.000001915
     19        1          -0.000003040   -0.000003204   -0.000002759
     20        6           0.000000313   -0.000003102    0.000002048
     21        7          -0.000000955   -0.000002136    0.000000237
     22        1          -0.000000470   -0.000000952   -0.000000372
     23        8           0.000000254   -0.000004215    0.000001942
     24        1          -0.000000325   -0.000003788    0.000001517
     25        8           0.000001298   -0.000002646    0.000003024
     26       29           0.000001289   -0.000001175    0.000001723
     27       17           0.000003757    0.000000169    0.000004782
     28        8           0.000001737    0.000001268    0.000002806
     29        1           0.000002483    0.000002408    0.000002504
     30        8           0.000000536   -0.000002949    0.000002385
     31        1           0.000001432   -0.000004095    0.000003448
     32        1          -0.000001058   -0.000003457   -0.000000108
     33        1          -0.000000738   -0.000000190   -0.000001758
     34        1           0.000000315   -0.000003084    0.000001869
     35        1           0.000001486    0.000002319    0.000000710
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000005655 RMS     0.000002420
 Red2BG is reusing G-inverse.
 Leave Link  716 at Fri Feb 12 20:37:32 2021, MaxMem=   805306368 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/g09d01//g09/l9999.exe)
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 Fatherhood is pretending the present you love most is soap-on-a-rope.
 -- Bill Cosby
 Job cpu time:       1 days 11 hours 50 minutes 55.5 seconds.
 File lengths (MBytes):  RWF=   2148 Int=      0 D2E=      0 Chk=     38 Scr=      2
 Normal termination of Gaussian 09 at Fri Feb 12 20:37:32 2021.
